[ CAS No. 55516-54-6 ] {[proInfo.proName]}

Name: 55516-54-6|(S)-2-Amino-3-(naphthalen-1-yl)propanoic acid|97%
Brand: Ambeed
SKU: A108169
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2D 3D

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Quality Control of [ 55516-54-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 55516-54-6 ]

SDS Specification

Alternatived Products of [ 55516-54-6 ]

Product Details of [ 55516-54-6 ]

CAS No. :	55516-54-6	MDL No. :	MFCD00066086
Formula :	C₁₃H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFYAYGJCPXRNBL-LBPRGKRZSA-N
M.W :	215.25	Pubchem ID :	2724883
Synonyms :		Chemical Name :	(S)-2-Amino-3-(naphthalen-1-yl)propanoic acid

Calculated chemistry of [ 55516-54-6 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.01
TPSA :	63.32 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	9.74 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	40.5 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0609 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 55516-54-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 55516-54-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 55516-54-6 ]
Downstream synthetic route of [ 55516-54-6 ]

[ 55516-54-6 ] Synthesis Path-Upstream 1~11

1
[ 28095-56-9 ]
[ 62741-58-6 ]
[ 55516-54-6 ]

Reference： [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 15, p. 2183 - 2190

2
[ 59759-78-3 ]
[ 55516-54-6 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 2, p. 364 - 370

3
[ 28095-56-9 ]
[ 55516-54-6 ]
[ 78306-92-0 ]

Reference： [1] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 61

4
[ 51684-92-5 ]
[ 55516-54-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 3, p. 245 - 253

5
[ 5440-57-3 ]
[ 55516-54-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 3, p. 245 - 253

6
[ 3163-27-7 ]
[ 55516-54-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 3, p. 245 - 253

7
[ 136015-49-1 ]
[ 55516-54-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 3, p. 245 - 253

8
[ 125761-75-3 ]
[ 55516-54-6 ]

Reference： [1] European Journal of Medicinal Chemistry, 1991, vol. 26, # 3, p. 245 - 253

9
[ 56-40-6 ]
[ 86-52-2 ]
[ 55516-54-6 ]

Reference： [1] Collection of Czechoslovak Chemical Communications, 2005, vol. 70, # 9, p. 1397 - 1410

10
[ 28095-56-9 ]
[ 55516-54-6 ]
[ 78306-92-0 ]

Reference： [1] Patent: WO2010/148191, 2010, A2, . Location in patent: Page/Page column 45-49; 61

11
[ 28920-43-6 ]
[ 55516-54-6 ]
[ 96402-49-2 ]

Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 1, p. 2 - 10

[ 55516-54-6 ] Synthesis Path-Downstream 1~88

1
[ 67-56-1 ]
[ 55516-54-6 ]
β-(1-naphthyl)-L-alanine methyl ester hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With thionyl chloride; at 0 - 20℃; for 3h;	H-lNal-OH (5.0g, 23.2mmol) was dissolved in methanol(200mls). This solution was cooled to 0C, thionyl chloride (5.9mls, 81mmol) was slowly added. After 3 hours 0C to room temperature the solvent was removed in vacuo. The residue was recrystallised from MeOH/diethyl ether to give a white solid identified as the title compound.Yield = 6.10g, 22.96mmol, 99%[M+H]+ = 230.10

Reference： [1]Patent: WO2011/51673,2011,A1 .Location in patent: Page/Page column 73
[2]Organic Letters,2018,vol. 20,p. 7977 - 7981
[3]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202
[4]Angewandte Chemie - International Edition,2019,vol. 58,p. 9570 - 9574
Angew. Chem.,2019,vol. 131,p. 9671 - 9675,5
[5]Journal of the American Chemical Society,2016,vol. 138,p. 7939 - 7945

2
[ 24424-99-5 ]
[ 55516-54-6 ]
[ 55447-00-2 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

3
[ 28920-43-6 ]
[ 55516-54-6 ]
[ 96402-49-2 ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 2 - 10

4
[ 59759-78-3 ]
[ 55516-54-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

5
[ 541-41-3 ]
[ 55516-54-6 ]
[ 117161-24-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 2264 - 2276

6
[ 51684-92-5 ]
[ 55516-54-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

7
[ 55516-54-6 ]
Boc-Tyr-D-Ala-OSu [ No CAS ]
Boc-Tyr-D-Ala-Nap⁽¹⁾-OH [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 3748 - 3756

8
[ 55516-54-6 ]
[ 501-53-1 ]
[ 65365-15-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium hydroxide; In tetrahydrofuran; at 0 - 20℃; for 2h;	(S)-2-(((benzyloxy)carbonyl)amino)-3-(naphthalen-1-yl)propanoic acid Benzyl carbonochloridate (1.081 mL, 7.67 mmol) and NaOH (8.36 mL, 8.36 mmol) were dropped at the same time to a stirred solution of (S)-2-amino-3-(naphthalen-1-yl)propanoic acid (1.5 g, 6.97 mmol) in THF (7 mL) and 7 ml of 1N NaOH at 0° C. The mixtures were allowed to stir at RT for 2 hours at which time LC-MS showed desired product peak Acidified with 1N HCl and extracted with EtOAc. Removed EtOAc and the obtained crude materials were purified by RediSep Column: Silica 80 g Flow Rate: 60 ml/min. Solvent: A dichloromethane; Solvent: B 20percent MeOH/80percent DCM. Gradient 0percent-50percent SolB in 20 mins. Fractions containing the desired product were combined and dried via centrifugal evaporation to provide the title compound (2.21 g, 89percent). Analysis LCMS Condition A: Retention time=0.98 min; ESI-MS(+) m/z 350.08 (M+H).

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202
[2]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370
[3]Patent: US2016/222060,2016,A1 .Location in patent: Paragraph 0480; 0481; 0482; 0483; 0484; 0485; 0486
[4]Patent: WO2017/197377,2017,A1 .Location in patent: Page/Page column 78

9
[ 56-40-6 ]
[ 86-52-2 ]
[ 55516-54-6 ]

Reference： [1]Collection of Czechoslovak Chemical Communications,2005,vol. 70,p. 1397 - 1410

10
[ 55516-54-6 ]
[ 79-22-1 ]
[ 612548-00-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3459 - 3462

11
[ 3496-11-5 ]
[ 55516-54-6 ]
N-benzyloxycarbonyl-L-valyl-S-α-naphthylalanine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 664 - 674

12
[ 55516-54-6 ]
((S)-1-{(S)-5-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-6-hydroxy-hexylcarbamoyl}-2-naphthalen-1-yl-ethyl)-carbamic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3459 - 3462

13
[ 55516-54-6 ]
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-[1-((S)-1-carboxy-2-naphthalen-1-yl-ethylaminooxalyl)-butylcarbamoyl]-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1441 - 1446

14
[ 55516-54-6 ]
3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,5S)-5-{1-[((S)-1-carboxy-2-naphthalen-1-yl-ethylcarbamoyl)-hydroxy-methyl]-butylcarbamoyl}-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1441 - 1446

15
[ 55516-54-6 ]
(S)-2-(2-Bromo-benzoylamino)-3-naphthalen-1-yl-propionic acid [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1015 - 1018

16
[ 55516-54-6 ]
(S)-2-(2-Bromo-benzoylamino)-3-naphthalen-1-yl-propionic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1015 - 1018

17
[ 55516-54-6 ]
L-valyl-S-α-naphthylalanine [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2000,vol. 43,p. 664 - 674

18
[ 55516-54-6 ]
(3S,6S)-3,6-bis(naphthalen-1-ylmethyl)piperazine-2,5-dione [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202
[2]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202

19
[ 55516-54-6 ]
N-acetyl-L-1-naphtylalanyl-L-1-naphthylalanine methyl ester [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202
[2]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202

20
[ 55516-54-6 ]
N-benzyloxycarbonyl-L-naphthylalanyl-L-naphthylalanine methyl ester [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202
[2]Bulletin of the Chemical Society of Japan,1986,vol. 59,p. 2195 - 2202

21
[ 55516-54-6 ]
[ 117161-16-7 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 2264 - 2276

22
[ 55516-54-6 ]
[ 117161-21-4 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 2264 - 2276

23
[ 55516-54-6 ]
{(S)-1-[(S)-1-((1S,2R,3S)-1-Cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-3-methyl-butylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 2264 - 2276

24
[ 55516-54-6 ]
H-Tyr-D-Ala-Nap⁽¹⁾-Asp-Val-Val-Gly-NH₂*TFA [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 3748 - 3756

25
[ 55516-54-6 ]
Boc-Tyr-D-Ala-Nap⁽¹⁾-Asp(OtBu)-Val-Val-Gly-NH₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 3748 - 3756

26
[ 55516-54-6 ]
[ 118586-12-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

27
[ 55516-54-6 ]
[ 141714-15-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370
[2]Patent: US2016/222060,2016,A1

28
[ 55516-54-6 ]
[ 141713-89-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

29
[ 55516-54-6 ]
[ 141713-90-8 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

30
[ 55516-54-6 ]
[ 118586-21-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

31
[ 55516-54-6 ]
[ 141713-91-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

32
[ 55516-54-6 ]
[ 141713-92-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

33
[ 55516-54-6 ]
[ 118586-64-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

34
[ 55516-54-6 ]
[ 141713-94-2 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

35
[ 55516-54-6 ]
[ 118609-75-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

36
[ 55516-54-6 ]
[ 118586-63-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

37
[ 55516-54-6 ]
[ 141738-66-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

38
[ 55516-54-6 ]
[ 118586-65-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

39
[ 55516-54-6 ]
[ 141713-95-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

40
[ 55516-54-6 ]
[ 141713-93-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

41
[ 55516-54-6 ]
[ 141714-03-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

42
[ 55516-54-6 ]
[ 141713-96-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

43
[ 55516-54-6 ]
[ 141714-02-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

44
[ 55516-54-6 ]
[ 141714-02-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370
[2]Chemical and Pharmaceutical Bulletin,1992,vol. 40,p. 364 - 370

45
[ 5440-57-3 ]
[ 55516-54-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

46
[ 136015-49-1 ]
[ 55516-54-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

47
[ 55516-54-6 ]
(S)-3-[(S)-2-((S)-2-Amino-3-naphthalen-1-yl-propionylamino)-hexanoylamino]-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

48
[ 55516-54-6 ]
[ 136015-53-7 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

49
[ 55516-54-6 ]
[ 136015-52-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

50
[ 55516-54-6 ]
[ 136039-63-9 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

51
[ 55516-54-6 ]
[ 136015-56-0 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

52
[ 125761-75-3 ]
[ 55516-54-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

53
[ 3163-27-7 ]
[ 55516-54-6 ]

Reference： [1]European Journal of Medicinal Chemistry,1991,vol. 26,p. 245 - 253

Yield	Reaction Conditions	Operation in experiment
	In methanol; at 20℃;Reactivity;	[0077] A 2.0 mM stock solution of compound 1 in MeOH and a 4.0 mM stock solution of the promoter in MeOH were premixed, placed in a quartz cuvette, and diluted with MeOH to a final concentration 0.04 mM 1 and 0.4 mM promoter. The CD spectra were recorded immediately at ambient temperature and periodically thereafter until the CD signal stabilized at the indicated wavelengths. CD measurements were recorded on a Jasco J810 CD spectropolarimeter. [0078] The following table describes a series of promoters that when mixed with solutions of compound 1, n=2 induced chirality in the racemic mixture of helical forms.

55
[ 15159-40-7 ]
[ 55516-54-6 ]
[ 119642-35-2 ]

Yield	Reaction Conditions	Operation in experiment
38%		To a solution of <strong>[55516-54-6]L-1-naphthylalanine</strong> (215 mg, 1 mmol) (Peptech Corp.) in 5 mL IN NaOH and 0.5 mL saturated NaaCOs (resulting solution at pH 10) was added morpholine-4-carbonyl chloride (150 mg,. 1.0 mmol) dissolved in 5 mL. Afterwards, the reaction mixture was stirred at room temperature for 2 h. The alkaline solution was extracted once with ether (10 mL) and the aqueous phase was acidified with IN HC1. This was extracted twice with 20 mL EtOAc, and the combined organic phases were washed with 50 mL IN HC1. The organic phase was dried over Na2SO4, filtered and evaporated to an oil, which solidifies to yields 125 mg (38percent) of the desired material. This compound was used as such in the next step.
38%	With sodium hydroxide; sodium carbonate; In water; at 20℃; for 2h;pH 10;	Example 4. Preparation of {2S,2S) phosphoric acid mono-(2-[(4-amino-benzenesulfonyI)-isobutyl-amino]-6-{2-[(morpholine-4-carbonyl)-amino]-3-naphthalen-l-yl-propionylamino}-hexyl) ester (PL-498) Step A. Preparation of (25)-2-[(morpholine-4-carbonyl)-amino]-3-naphthalen-l-yl-propionic acid To a solution of <strong>[55516-54-6]L-1-naphthylalanine</strong> (215 mg, 1 mmol) (Peptech Corp.) in 5 mL IN NaOH and 0.5 mL saturated Na2CO3 (resulting solution at pH 10) was added morpholine-4-carbonyl chloride (150 mg, 1.0 mmol) dissolved in 5 mL. Afterwards, the reaction mixture was stirred at room temperature for 2 h. The alkaline solution was extracted once with ether (10 mL) and the aqueous phase was acidified with IN HCl. This was extracted twice with 20 mL EtOAc, and the combined organic phases were washed with 50 mL IN HCl. The organic phase was dried over Na2SO4, filtered and evaporated to an oil, which solidifies to yields 125 mg (38percent) of the desired material. This compound was used as such in the next step.
38%	With sodium hydroxide; sodium carbonate; In water; at 20℃; for 2h;	Step A. Preparation of (2S)-2-[(morpholine-4-carbonyl)-amino]-3-naphthalen-1-yl-propionic acid To a solution of <strong>[55516-54-6]L-1-naphthylalanine</strong> (215 mg, 1 mmol) (Peptech Corp.) in 5 mL 1N NaOH and 0.5 mL saturated Na2CO3 (resulting solution at pH 10) was added morpholine-4-carbonyl chloride (150 mg, 1.0 mmol) dissolved in 5 mL. Afterwards, the reaction mixture was stirred at room temperature for 2 h. The alkaline solution was extracted once with ether (10 mL) and the aqueous phase was acidified with 1N HCl. This was extracted twice with 20 mL EtOAc, and the combined organic phases were washed with 50 mL 1N HCl. The organic phase was dried over Na2SO4, filtered and evaporated to an oil, which solidifies to yields 125 mg (38percent) of the desired material. This compound was used as such in the next step.

38%

With sodium hydroxide; sodium carbonate; In water; at 20℃; for 2h;pH 10;

To a solution of [55516-54-6]L-1-naphthylalanine (215 mg, 1 mmol) (Peptech Corp.) in 5 ml_ 1N NaOH and 0.5 ml. saturated Na2CO3 (resulting solution at pH 10) was added morpholine-4- carbonyl chloride (150 mg, 1.0 mmol) dissolved in 5 mL. Afterwards, the reaction mixture was stirred at room temperature for 2 h. The alkaline solution was extracted once with ether (10 mL) and the aqueous phase was acidified with 1N HCI. This was extracted twice with 20 mL EtOAc, and the combined organic phases were washed with 50 mL 1N HCI. The organic phase was dried over Na2SO4, filtered and evaporated to an oil, which solidifies to yields 125 mg (38percent) of the desired material. This compound was used as such in the next step.

Reference： [1]Patent: WO2006/12725,2006,A1 .Location in patent: Page/Page column 50
[2]Patent: WO2007/62526,2007,A1 .Location in patent: Page/Page column 69
[3]Patent: US2006/25592,2006,A1 .Location in patent: Page/Page column 22
[4]Patent: WO2006/114001,2006,A1 .Location in patent: Page/Page column 79

56
[ 109-02-4 ]
[ 1122-58-3 ]
[ 24424-99-5 ]
[ 55516-54-6 ]
[ 55447-00-2 ]

Yield	Reaction Conditions	Operation in experiment
	In hydrogenchloride; methanol; dichloromethane; toluene;	EXAMPLE 14 N-[N-[N-(4-(piperidin-4-yl)butanoyl)-N-ethylglycyl]aspartyl]-L-beta-decahydronaphth-1-yl alanine STR19 A. beta-(1-naphthyl)alanine (2.0 g) is stirred in a saturated hydrogen chloride/methanol solution for about 2 hours at room temperature. The mixture is evaporated in vacuo and toluene azeotroped twice from the residue. The residue is suspended in methylene chloride, N-methyl morpholine (1.02 ml) added, and the mixture cooled to 0° C. Di-tert-butyl dicarbonate (2.02 g) and 4-dimethylaminopyridine (DMAP) (0.8g) are added, the solution allowed to warm to room temperature, and stirredat room temperature for about 2 hours. The mixture is washed with 5percent HCl, water, dried over sodium sulfate, filtered, and evaporated in vacuo to give N-BOC-beta-(1 -naphthyl)alanine, methyl ester.

Reference： [1]Patent: US5866685,1999,A

57
[ 55516-54-6 ]
[ 84358-13-4 ]
4-(1-Carboxy-2-naphthalen-1-yl-ethylamino)-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In 1,4-dioxane; water;	A. 4-(1-Carboxy-2-naphthalen-1-yl-ethylamino)-piperidine-1-carboxylic acid tert-butyl ester To 200 mg (0.607 mmol) of piperidine-1,4-dicarboxylic acid mono-tert-butyl ester in 5 mL of dioxane and 1.2 mL of water was added 0.186 mL (1.33 mmol) of triethylamine and 198 mg (0.607 mmol) of D-3-(1'-Napthyl)alanine and the mixture was stirred overnight at room temperature. Excess solvent was removed by concentration and the residue was diluted with water and acidified to pH 5 with acetic acid. The solution was extracted three times with methylene chloride, and the combined organics were washed twice with water and once with brine. The organic portion was dried over MgSO4 and the product was purified by silica gel chromatography (96:4:0.1 v/v/v methylene chloride:methanol:acetic acid) to give 132 mg of 78A.

Reference： [1]Patent: US5936089,1999,A

58
[ 55516-54-6 ]
(R)-2-(2-tert-Butoxycarbonylamino-2-methyl-propionylamino)-3-naphthalen-1-yl-propionic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; diisopropylamine; In N,N-dimethyl-formamide;	A. (R)-2-(2-tert-Butoxycarbonylamino-2-methyl-propionylamino)-3-naphthalen-1-yl-propionic acid A mixture of 500 mg (1.52 mmol) of D-3-(1'-napthyl)alanine, 547 mg (1.82 mmol) of 33A and 0.80 mL (4.56 mmol) of diisopropylamine in 5 mL of DMF was heated at 50° C. overnight. The mixture was concentrated and the residue diluted with methylene chloride. The organic portion was washed once with water, twice with 1 N HCl and once with brine. The solution was dried over MgSO4 and concentrated, and the product was purified by silica gel chromatography (0.1:5:95 v/v/v acetic acid:methanol:methylene chloride) to give 484 mg of 64A.

Reference： [1]Patent: US5936089,1999,A

59
[ 55516-54-6 ]
[ 126257-00-9 ]

Yield	Reaction Conditions	Operation in experiment
92%	With p-toluenesulfonic acid monohydrate; benzyl alcohol; In toluene;	Example 18 Preparation of L-3-(1-naphthyl)alanine-O-benzyl ester p-toluenesulfonic acid salt STR28 L-3-(1-naphthyl)alanine (25.0 g, 115 mmole), p-toluenesulfonic acid monohydrate (24.1 g, 127 mmole), toluene (1250 mL) and benzyl alcohol (29.8 mL, 288 mmole) were combined and refluxed with stirring overnight. Water (4.1 mL) was removed by a Dean-Stark trap. After cooling to room temperature, the resulting suspension was poured into 1000 mL of ether and stirred for 10 minutes. The solid was then filtered, washed with 1000 mL of ether and dried under vaccum to give 50.5 g (92percent yield) of the title compound. M.P.=161°-163° C.

Reference： [1]Patent: US5739112,1998,A

Yield	Reaction Conditions	Operation in experiment
		...cid, cysteine, glutamic acid, glutamine, glycine, histidine, isoleucine, leucine, lysine, methionine, phenylalanine, proline, serine, threonine, tryptophan, tyrosine, and valine.Modified and unusual amino acids are as would occur to a skilled chemist and are, for example, but not limited to:...2-Aminoadipic acid,2-Amino-5-phenylpentanoic acid (Homophenylalanine),Methionine sulfoxide,Methionine sulfone,3-(1'-Naphthyl)alanine,3-(2'-Naphthyl)alanine,2-Amino-3-cyanopropanoic acid (Cyanoalanine),Phenylglycine,...

61
[ 55516-54-6 ]
Z-[(L)-1-Nal]-Asp-fmk [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 17 Z-[(L)-1-Nal]-Asp-fmk The title compound was prepared in four-steps as described in Example 1 from (L)-3-(1-naphthyl)-alanine as a brown solid. 1 H NMR (DMSO-d6): delta 8.19-8.17 (m, 1H), 7.93-7.29 (m, 14 H), 4.92 (s, 2 H), 4.61-4.36 (s, 3 H), 3.45 (m, 2 H), 2.72 (m, 2 H).

Reference： [1]Patent: US6153591,2000,A

62
[ 123-91-1 ]
[ 27129-86-8 ]
[ 24424-99-5 ]
[ 55516-54-6 ]
[ 148452-17-9 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; caesium carbonate; In N-methyl-acetamide; ethanol; water; toluene;	EXAMPLE 42 3,5-Dimethylbenzyl (2S)-2-t-butyloxycarbonylamino-3-(1-naphthyl)propionate L-3-(1-Naphthyl)alanine (2 g), di-t-butyldicarbonate (3.0 g) and sodium carbonate (2.5 g) were stirred in a mixture of 1,4-dioxane (12 ml) and water (35 ml) at room temperature for 12 hours. To the solution was added water (100 ml), and the aqueous phase was washed with diethyl ether, acidified to pH3 with solid citric acid, and the product extracted into ethyl acetate. The organic phase was washed with water, dried (MgSO4) and the solvent removed in vacuo to give a solid which was crystallized from ethyl acetate/petroleum ether. This was dissolved in ethanol to which was added a solution of cesium carbonate (0.93 g) in water (10 ml). After the solution had been evaporated to dryness and re-evaporated repeatedly from a toluene solution, dimethylformamide (20 ml) and 3,5-dimethylbenzylbromide (1.3 g) were added. After stirring at room temperature for 16h, the mixture was diluted (water), and the product extracted into ethyl acetate. The organic phase was washed successively with water, 10percent aqueous sodium carbonate, saturated brine and dried (MgSO4). The solvent was removed in vacuo and the residue recrystallized from ethyl acetate/petrol to give the title compound, 0.5 g, mp 93°-94° C. 1 H NMR (360 MHz, CDCl3) delta8.09 (1H, d, J=8 Hz), 7.85 (1H, d, J=7 Hz), 7.75 (1H, d, J=8 Hz), 7.53-7.45 (2H, m), 7.34 (1H, t, J=7 Hz), 7.25 (1H, t, J=9 Hz), 6.93 (1H, s), 6.74 (2H, s), 5.07 (1H, bd, J=7 Hz), 5.00 (1H, d, J=12 Hz), 4.91 (1H, d, J=12 Hz), 4.78-4.76 (1H, m), 3.72-3.47 (2H, m)2.28 (6H, s), 1.40 (9H, s). m/z (CI+) 434 (M+H). Found: C, 74.84; H, 7.30; N, 3.30. C27 H31 NO4 requires C, 74.80; H, 7.21; N, 3.23percent.

Reference： [1]Patent: US5472978,1995,A

63
[ 1016643-80-3 ]
[ 55516-54-6 ]
[ 530-62-1 ]
C₂₈H₄₂N₂O₆Si [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 1058 - 1062

64
[ 55516-54-6 ]
[ 1300217-23-5 ]

Reference： [1]Patent: WO2011/51673,2011,A1

65
[ 55516-54-6 ]
[ 1300217-24-6 ]

Reference： [1]Patent: WO2011/51673,2011,A1

66
[ 55516-54-6 ]
[ 1300217-21-3 ]

Reference： [1]Patent: WO2011/51673,2011,A1

67
[ 55516-54-6 ]
[ 1300215-73-9 ]

Reference： [1]Patent: WO2011/51673,2011,A1

68
[ 55516-54-6 ]
[ 331754-32-6 ]
[ 868076-04-4 ]

Reference： [1]Organic Letters,2011,vol. 13,p. 4906 - 4909

69
[ 55516-54-6 ]
[ 944836-28-6 ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 14199 - 14223

70
[ 55516-54-6 ]
(S)-2-(2-(diphenylphosphino)phenyl)-4-(naphthalen-1-ylmethyl)-4,5-dihydrooxazole [ No CAS ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 14199 - 14223

71
[ 55516-54-6 ]
[ 7154-66-7 ]
(S)-2-(2-Bromo-benzoylamino)-3-naphthalen-1-yl-propionic acid [ No CAS ]

Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 14199 - 14223

72
[ 827036-32-8 ]
[ 55516-54-6 ]
C₄₃H₆₃NO₉ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 336 - 339

73
[ 55516-54-6 ]
N1,N3-bis((S)-1-hydroxy-3-(naphthalene-1-yl)-1,1-diphenylpropan-2-yl)isophthalamide [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 1071 - 1076

74
[ 55516-54-6 ]
(S)-2-amino-1,1-di(naphthalene-1-yl)-2-phenylethanol [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2013,vol. 355,p. 1071 - 1076

75
[ 55516-54-6 ]
[ 98-88-4 ]
N-benzoyl-L-β-(1-naphthyl)alanine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 1542 - 1554

76
[ 55516-54-6 ]
[ 1562416-37-8 ]
[ 1562416-38-9 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 1542 - 1554

77
[ 55516-54-6 ]
[ 149832-10-0 ]

Reference： [1]Journal of Organic Chemistry,2014,vol. 79,p. 1542 - 1554

78
[ 5255-17-4 ]
[ 55516-54-6 ]
N-(3β-hydroxy-Δ⁵-cholen-24-oyl)-L-3-(α-naphthyl)alanine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%		General procedure: To a stirred solution of cholenic acid (183.1mg, 0.489 mmol) in DMF (5.0 mL) at 0 °C, DIPEA (N,N-diisopropyl-N-ethylamine, 200 muL, 1.15 mmol) is added. To the obtained suspension, TBTU (O-(Benzotriazol-1-yl)-N,N,N',N',-tetramethyluronium tetrafluoroborate, 195.2 mg, 0.515 mmol) is added, and the mixture is stirred at 0 °C for additional 25 minutes, when a perfectly clear solution is obtained. The appropriate aminoacid (0.494 mmol) is then added and the mixture is allowed reaching room temperature while stirring for a total of 16 hours. The mixture is poured over AcOEt (50 mL) and acidified with 2percent aqueous H2SO4. The aqueous layer is discarded, and the organic layer is washed at first with half-saturated brine and then brine. The organic phase is dried over Na2SO4 and evaporated under reduced pressure. The crude material thus obtained is purified by silica gel column chromatography eluting at first with a 5percent solution of methanol in dichloromethane, then with a mixture of DCM:MeOH:AcOH = 95:5:0.5 v/v/v.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 103,p. 312 - 324

79
[ 37942-07-7 ]
[ 55516-54-6 ]
C₂₈H₃₃NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In methanol; ethanol; water; for 2h;Reflux;	To a mixture of 3-(1-Naphthyl)-L-alanine (0.22 g, 1.0 mmol) and potassium hydroxide (0.06 g, 1.0 mmol) in 15 mL hot methanol?water (v:v = 1:1) was added to a solution of 3,5-ditert-butyl salicylaldehyde (0.23 g, 1.0 mmol) or 2-hydroxy-1-naphthaldehyde (0.17 g, 1.0 mmol) in ethanol (5 mL). Themixture was refluxed for 2 h, followed by addition of a solution of vanadyl sulfate (0.16 g, 1.0 mmol) in water (5 mL). The resulting solution was then heated to reflux for another 1 h, followed by the addition of a solution of 1,10-phenanthroline (0.20 g, 1.0 mmol)] in methanol (5 mL). The resulting solution was refluxed for a further refluxing 1 h,giving a yellow precipitate. The solid was isolated, washed with small amounts of water, methanol and diethyl ether and dried. Single crystals of complexes 3 and 4 suitable for X-raydiffraction were obtained over one week via slow evaporation of MeOH-CH2Cl2 (v:v = 1:1) solutions at room temperature. The data of 3, [VO(3,5-ditbsal-3-1-Naph-L-ala)(phen)]*2H2O: Yield: 76.3 percent. Anal. Calcd for C40H39N3O4V2H2O: C 67.4, H 6.1, N 5.9. Found: C 67.5, H 6.1, N 5.8.HRMS (ESI?MS) calculated for C40H39N3O4VNa(M ? Na)?: 699.2278, found m/z: 699.2235. FTIR:3468(s), 3421(s), 1636.7(s), 1617(s), 1544(w), 1466(w),1400 (m), 958(m), 848(w), 727(w). UV?vis in DMSO:H2O(v:v = 1:1), 2.0 9 10-6 mol/L, (kmax/nm) 264, 369. Km =3.1 X-1 mol-1 cm2 in DMSO:H2O (v:v = 1:1) at 25 C.

Reference： [1]Transition Metal Chemistry,2016,vol. 41,p. 531 - 538

80
[ 55516-54-6 ]
[ 708-06-5 ]
C₂₄H₁₉NO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In methanol; ethanol; water; for 2h;Reflux;	General procedure: To a mixture of 3-(1-Naphthyl)-L-alanine (0.22 g, 1.0 mmol) and potassium hydroxide (0.06 g, 1.0 mmol) in 15 mL hot methanol?water (v:v = 1:1) was added to a solution of 3,5-ditert-butyl salicylaldehyde (0.23 g, 1.0 mmol) or 2-hydroxy-1-naphthaldehyde (0.17 g, 1.0 mmol) in ethanol (5 mL). Themixture was refluxed for 2 h, followed by addition of a solution of vanadyl sulfate (0.16 g, 1.0 mmol) in water (5 mL). The resulting solution was then heated to reflux for another 1 h, followed by the addition of a solution of 1,10-phenanthroline (0.20 g, 1.0 mmol)] in methanol (5 mL). The resulting solution was refluxed for a further refluxing 1 h,giving a yellow precipitate. The solid was isolated, washed with small amounts of water, methanol and diethyl ether and dried.

Reference： [1]Transition Metal Chemistry,2016,vol. 41,p. 531 - 538

81
[ 55516-54-6 ]
(S)-methyl 2-(5-((S)-1-(((benzyloxy)carbonyl)amino)-2-(naphthalen-1-yl)ethyl)-1H-tetrazol-1-yl)hexanoate [ No CAS ]

Reference： [1]Patent: US2016/222060,2016,A1

82
[ 55516-54-6 ]
(S)-2-(5-((S)-1-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-(naphthalen-1-yl)ethyl)-1H-tetrazol-1-yl)hexanoic acid [ No CAS ]

Reference： [1]Patent: US2016/222060,2016,A1

83
[ 55516-54-6 ]
C₁₉H₂₃N₅O₂ [ No CAS ]

Reference： [1]Patent: US2016/222060,2016,A1

84
[ 67-56-1 ]
oxovanadium(IV) sulfate [ No CAS ]
[ 1662-01-7 ]
[ 7732-18-5 ]
[ 55516-54-6 ]
[ 708-06-5 ]
[VO(C₁₀H₆O-CH=N-CH(COO)-CHC₁₀H₇)(1,10-bathophenanthroline)]*MeOH*2H₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65.5%		General procedure: The amino acid (1.0 mmol) and KOH (0.06 g, 1.0 mmol) were dissolved in 15 mL of hot methanol?water (v/v, 1 : 1) with stirring and added successively to a methanol solution (5 mL) of aldehyde (1.0 mmol). The mixture was then stirred at 75°C for 2 h. Subsequently, a solution of vanadyl sulfate (0.16 g, 1.0 mmol) in water (5 mL) was added dropwise and stirred at 75°C for 2 h. A solution of 1,10-bathophenanthroline (0.20 g, 1.0 mmol) in 5 mL of methanol was then added dropwise and the mixture stirred for 1 h. Finally, the resulting solution was filtered and gave a brick-red precipitate. The solid was washed with MeOH and diethyl ether, and finally dried under vacuum over P4O10.

Reference： [1]Australian Journal of Chemistry,2017,vol. 70,p. 608 - 613

85
[ 55516-54-6 ]
[ 438470-19-0 ]
phth-L-1-naphthylalanine-OH [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1177 - 1182

86
[ 55516-54-6 ]
Phth-L-1-naphthylalanine-Gly-OEt [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1177 - 1182

87
[ 55516-54-6 ]
Phth-L-1-naphthylalanine-Gly-OH [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1177 - 1182

88
[ 55516-54-6 ]
C₂₄H₁₈N₂O₅ [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2017,vol. 8,p. 1177 - 1182

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H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 55516-54-6 ] {[proInfo.proName]}

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[ 55516-54-6 ] Synthesis Path-Upstream 1~11

[ 55516-54-6 ] Synthesis Path-Downstream 1~88

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Amino Acid Derivatives

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[ 55516-54-6 ]