[ CAS No. 129850-62-0 ]

Name: 129850-62-0|2-((tert-Butoxycarbonyl)amino)tetradecanoic acid|97%
Brand: Ambeed
SKU: A784651
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Quality Control of [ 129850-62-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 129850-62-0 ]

SDS Specification

Alternatived Products of [ 129850-62-0 ]

Product Details of [ 129850-62-0 ]

CAS No. :	129850-62-0	MDL No. :	MFCD07781256
Formula :	C₁₉H₃₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZZRHFGUPKTZOC-UHFFFAOYSA-N
M.W :	343.50 g/mol	Pubchem ID :	2756016
Synonyms :

Calculated chemistry of [ 129850-62-0 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.73
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.18
Log Po/w (XLOGP3) :	6.68
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00259 mg/ml ; 0.00000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.07
Solubility :	0.00000292 mg/ml ; 0.0000000085 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00301 mg/ml ; 0.00000875 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

Safety of [ 129850-62-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 129850-62-0 ]

* 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.

Downstream synthetic route of [ 129850-62-0 ]

[ 129850-62-0 ] Synthesis Path-Downstream 1~59

1
[ 7145-63-3 ]
[ 24424-99-5 ]
[ 129850-62-0 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183
[2]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2635 - 2637
[3]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 4775 - 4780

2
[ 30516-87-1 ]
[ 129850-62-0 ]
3'-azido-5'-O-<2-(tert-butoxycarbonylamino)tetradecanoyl>-3'-deoxythymidine [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 169 - 172

3
[ 129938-56-3 ]
[ 129850-62-0 ]
[ 129850-66-4 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

4
[ 129850-62-0 ]
[ 129850-69-7 ]
[ 129850-75-5 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

5
[ 129850-62-0 ]
2,6-Bis-tert-butoxycarbonylamino-hexanoic acid [ No CAS ]
2-[2-(2-{(S)-2,6-Bis-[(S)-2,6-bis-((S)-2,6-diamino-hexanoylamino)-hexanoylamino]-hexanoylamino}-tetradecanoylamino)-tetradecanoylamino]-tetradecanoic acid amide [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 3925 - 3928

6
[ 129850-62-0 ]
2,6-Bis-tert-butoxycarbonylamino-hexanoic acid [ No CAS ]
2-{2-[2-(2,6-Diamino-hexanoylamino)-tetradecanoylamino]-tetradecanoylamino}-tetradecanoic acid amide [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 3925 - 3928

7
[ 129850-62-0 ]
2,6-Bis-tert-butoxycarbonylamino-hexanoic acid [ No CAS ]
2-(2-{2-[(S)-2,6-Bis-((S)-2,6-diamino-hexanoylamino)-hexanoylamino]-tetradecanoylamino}-tetradecanoylamino)-tetradecanoic acid amide [ No CAS ]

Reference： [1]Tetrahedron Letters,1993,vol. 34,p. 3925 - 3928

8
[ 129850-62-0 ]
[ 142656-59-5 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

9
[ 129850-62-0 ]
[ 57-27-2 ]
[ 139260-77-8 ]

Reference： [1]Journal of Pharmaceutical Sciences,1991,vol. 80,p. 1103 - 1105

10
[ 53266-94-7 ]
[ 129850-62-0 ]
[ 157849-09-7 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 685 - 688

11
[ 129850-62-0 ]
[ 210576-15-1 ]
(+/-)-4,4a,5,6,7,8-hexahydro-3-[2-(tert-butoxycarbonylamino)-tetradecanoyloxy]-1,4a-dimethyl-2(3H)-naphthalenone [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 6857 - 6866

12
[ 129850-62-0 ]
[ 26121-57-3 ]
2-tert-Butoxycarbonylamino-tetradecanoic acid (3aR,6aR,7aS,8S,11aS,11bS,11cS)-2-methoxy-3,8,11a,11c-tetramethyl-1,5,11-trioxo-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-6-oxa-benzo[de]anthracen-10-yl ester [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 6841 - 6856

13
[ 24424-99-5 ]
2-amino-D,L-tetradecanoic acid hydrochloride [ No CAS ]
[ 129850-62-0 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1251 - 1258

14
[ 129850-62-0 ]
[ 100-44-7 ]
[ 669011-08-9 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1251 - 1258

15
[ 129850-62-0 ]
[ 1986-47-6 ]
[1-((1R,2S)-2-Phenyl-cyclopropylcarbamoyl)-tridecyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1074 - 1079

16
[ 4530-20-5 ]
[ 2483-46-7 ]
[ 33640-54-9 ]
[ 129850-62-0 ]
2-{(S)-2,6-Bis-[(S)-2,6-bis-((S)-2,6-diamino-hexanoylamino)-hexanoylamino]-hexanoylamino}-tetradecanoic acid [1-(carbamoylmethyl-carbamoyl)-tridecyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 143 - 152

17
[ 4530-20-5 ]
[ 2483-46-7 ]
[ 13836-37-8 ]
[ 129850-62-0 ]
2-{(S)-2,6-Bis-[(S)-2,6-bis-((S)-2-amino-5-guanidino-pentanoylamino)-hexanoylamino]-hexanoylamino}-tetradecanoic acid [1-(carbamoylmethyl-carbamoyl)-tridecyl]-amide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2006,vol. 14,p. 143 - 152

18
[ 73821-97-3 ]
[ 129850-62-0 ]
[ 47355-10-2 ]
HOCOCH₂CH₂CHNHCOCH(CH₂)11CH₃NHCOCHNH₂(CH₂)11CH₃CONHCHCH₂C₈H₆NCONH₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7048 - 7057

19
[ 71989-18-9 ]
[ 35737-15-6 ]
[ 129850-62-0 ]
HOCOCH₂CH₂CHNHCOCHNH₂(CH₂)11CH₃CONHCHCH₂C₈H₆NCONH₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2007,vol. 15,p. 7048 - 7057

20
[ 129850-62-0 ]
2-amino-N-(2-phenylcyclopropyl)tetradecanamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2005,vol. 40,p. 1074 - 1079

21
[ 129850-62-0 ]
1-D,L-(benzyloxycarbonyl)tridecylammonium trifluoroacetate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1251 - 1258

22
[ 143-15-7 ]
[ 129850-62-0 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 1251 - 1258
[2]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2635 - 2637
[3]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

23
[ 7252-31-5 ]
[ 129850-62-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2635 - 2637
[2]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

24
[ 129850-62-0 ]
2-tert-Butoxycarbonylamino-tetradecanoic acid (3aR,6aR,7aS,8S,11aS,11bS,11cS)-5-hydroxy-2-methoxy-3,8,11a,11c-tetramethyl-1,11-dioxo-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-6-oxa-benzo[de]anthracen-10-yl ester [ No CAS ]

Reference： [1]Tetrahedron,1998,vol. 54,p. 6841 - 6856

25
[ 129850-62-0 ]
[ 157849-10-0 ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 685 - 688

26
[ 129850-62-0 ]
(6R,7R)-7-<2-<(2R,2S)-2-aminotetradecanoylamino>(thiazol-4-ylacetamido)>-3-carbamoyloxymethyl-2,3-didehydro-8-oxo-5-thia-1-azabicyclo<4.2.0>octane-2-carboxylic acid [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 685 - 688

27
[ 129850-62-0 ]
(6R,7R)-diphenylmethyl 7-<2-<(2R,2S)-2-(tertbutoxycarbamido)tetradecanamido>(thiazol-4-ylacetamido)>-3-carbamoyloxymethyl-2,3-didehydro-8-oxo-5-thia-1-azabicyclo<4.2.0>octane-2-carboxylate [ No CAS ]

Reference： [1]Liebigs Annalen der Chemie,1994,p. 685 - 688

28
[ 129850-62-0 ]
[ 13880-34-7 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

29
[ 129850-62-0 ]
[ 142656-74-4 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

30
[ 129850-62-0 ]
[ 142656-70-0 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

31
[ 129850-62-0 ]
[ 142656-68-6 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

32
[ 129850-62-0 ]
[ 142656-66-4 ]

Reference： [1]Liebigs Annalen der Chemie,1992,p. 961 - 964

33
[ 129850-62-0 ]
[ 129850-72-2 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

34
[ 129850-62-0 ]
[ 129850-69-7 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

35
[ 129850-62-0 ]
[ 129850-75-5 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

36
[ 129850-62-0 ]
[ 129850-81-3 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183
[2]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

37
[ 129850-62-0 ]
[ 129850-80-2 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183
[2]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

38
[ 129850-62-0 ]
[ 129850-82-4 ]

Reference： [1]Liebigs Annalen der Chemie,1990,p. 1175 - 1183
[2]Liebigs Annalen der Chemie,1990,p. 1175 - 1183

39
[ 13734-41-3 ]
[ 13726-76-6 ]
[ 3978-80-1 ]
[ 129850-62-0 ]
C₅₈H₁₀₄N₁₂O₁₀ [ No CAS ]

Reference： [1]Pharmazie,2007,vol. 62,p. 663 - 667

40
[ 13726-67-5 ]
[ 13726-76-6 ]
[ 13734-28-6 ]
[ 129850-62-0 ]
C₄₄H₇₇N₁₁O₉ [ No CAS ]

Reference： [1]Pharmazie,2007,vol. 62,p. 663 - 667

41
[ 129850-62-0 ]
[ 122111-03-9 ]
C₂₈H₄₆F₂N₄O₇ [ No CAS ]

Reference： [1]Drug Development Research,2010,vol. 71,p. 294 - 302

42
[ 129850-62-0 ]
[ 122111-03-9 ]
[ 1295585-37-3 ]

Reference： [1]Drug Development Research,2010,vol. 71,p. 294 - 302

43
[ 129850-62-0 ]
[ 250698-52-3 ]
C₃₈H₆₂F₂N₄O₁₁ [ No CAS ]

Reference： [1]Drug Development Research,2010,vol. 71,p. 294 - 302

44
L-glutamic acid dimethyl ester [ No CAS ]
[ 129850-62-0 ]
[ 1382468-52-1 ]

Yield	Reaction Conditions	Operation in experiment
57%	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 12h;	General procedure: 2-(Nα-Boc)amino-d,l-heptanoic acid 1a7 (1.11 g, 4.28 mmol), HBTU (0.97 g, 5.14 mmol) and DIPEA (1.49 ml, 8.52 mmol) were dissolved in dry DCM (50 ml) followed by the addition of dimethyl glutamic acid 214 (0.75 g, 4.28 mmol). The reaction mixture was stirred at room temperature for 12 h, then washed with 5% HCl (2×50 mL) and a saturated solution of NaHCO3 (2×50 mL), and dried over MgSO4. The residual solvent was evaporated under vacuum and the crude product was purified by column chromatography (Rf=0.3 ethyl acetate/hexane, 1:2 (v/v)) to produce pure compound 3a (1.15 g, 2.76 mmol, 65%) as a colourless oil (1:1 mixture of diastereomers).

Reference： [1]Tetrahedron,2012,vol. 68,p. 4967 - 4975

45
[ 129850-62-0 ]
[ 1382468-56-5 ]

Reference： [1]Tetrahedron,2012,vol. 68,p. 4967 - 4975

46
[ 129850-62-0 ]
[ 1382468-60-1 ]

Reference： [1]Tetrahedron,2012,vol. 68,p. 4967 - 4975

47
[ 129850-62-0 ]
[ 1382468-64-5 ]

Reference： [1]Tetrahedron,2012,vol. 68,p. 4967 - 4975

48
[ 129850-62-0 ]
C₂₉H₄₉N₃O₁₂^(2-)*2Na⁽¹⁺⁾ [ No CAS ]

Reference： [1]Tetrahedron,2012,vol. 68,p. 4967 - 4975

49
[ 13139-15-6 ]
[ 27144-18-9 ]
[ 13734-34-4 ]
[ 129850-62-0 ]
Boc-Arg(*)-OH [ No CAS ]
Boc-Cys(*)-OH [ No CAS ]
C₅₉H₁₀₇N₂₁O₉S₂ [ No CAS ]