[ CAS No. 132622-66-3 ] {[proInfo.proName]}

Name: 132622-66-3|(2S,4S)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid|95%
Brand: Ambeed
SKU: A119913
Price: 21.0 USD
Availability: InStock
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2D 3D

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Quality Control of [ 132622-66-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 132622-66-3 ]

SDS Specification

Alternatived Products of [ 132622-66-3 ]

Product Details of [ 132622-66-3 ]

CAS No. :	132622-66-3	MDL No. :	MFCD03427029
Formula :	C₁₀H₁₈N₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDWRIVZIPSHUOR-BQBZGAKWSA-N
M.W :	230.26	Pubchem ID :	14842624
Synonyms :

Calculated chemistry of [ 132622-66-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.07
TPSA :	92.86 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-2.28
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	624.0 mg/ml ; 2.71 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1690.0 mg/ml ; 7.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.21
Solubility :	376.0 mg/ml ; 1.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Safety of [ 132622-66-3 ]

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

Application In Synthesis of [ 132622-66-3 ]

* 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 [ 132622-66-3 ]
Downstream synthetic route of [ 132622-66-3 ]

[ 132622-66-3 ] Synthesis Path-Upstream 1~15

1
[ 132622-68-5 ]
[ 132622-69-6 ]
[ 132622-66-3 ]

Reference： [1] Patent: US5120859, 1992, A,

2
[ 874162-96-6 ]
[ 132622-66-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 6, p. 1771 - 1782
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 307 - 317

3
[ 132622-65-2 ]
[ 132622-66-3 ]

Reference： [1] Patent: US5120859, 1992, A,

4
[ 132622-65-2 ]
[ 132622-66-3 ]

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 9, p. 3009 - 3016

5
[ 121148-01-4 ]
[ 132622-66-3 ]

Reference： [1] Patent: WO2006/20276, 2006, A2, . Location in patent: Page/Page column 352-353
[2] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

6
[ 174148-03-9 ]
[ 132622-66-3 ]

Reference： [1] Patent: WO2006/116157, 2006, A2, . Location in patent: Page/Page column 117-118

7
[ 132622-68-5 ]
[ 132622-69-6 ]
[ 132622-66-3 ]

Reference： [1] Patent: US5120859, 1992, A,

8
[ 865295-35-8 ]
[ 132622-66-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 307 - 317

9
[ 89813-47-8 ]
[ 132622-66-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 307 - 317

10
[ 132623-03-1 ]
[ 132622-66-3 ]

Reference： [1] Journal of Organic Chemistry, 1991, vol. 56, # 9, p. 3009 - 3016

11
[ 84520-67-2 ]
[ 132622-66-3 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

12
[ 84520-68-3 ]
[ 132622-66-3 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

13
[ 1499-56-5 ]
[ 132622-66-3 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

14
[ 24424-99-5 ]
[ 132622-66-3 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

15
[ 74844-91-0 ]
[ 132622-66-3 ]

Reference： [1] ChemMedChem, 2018, vol. 13, # 3, p. 220 - 226

[ 132622-66-3 ] Synthesis Path-Downstream 1~34

1
[ 132622-66-3 ]
[ 2651-15-2 ]
(2S,4S)-4-({Methylsulfanyl-[(E)-toluene-4-sulfonylimino]-methyl}-amino)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 3009 - 3016

2
[ 132622-65-2 ]
[ 132622-66-3 ]

Reference： [1]Journal of Organic Chemistry,1991,vol. 56,p. 3009 - 3016

3
[ 55750-63-5 ]
[ 132622-66-3 ]
cis-1-(1,1-dimethylethyoxycarbonyl)-4-(6-(2,5-dihydro-2,5-dioxo-1H-pyrrolo-1)-hexanamido)-L-proline [ No CAS ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 9859 - 9872

4
(2S,4S)-4-aminopyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester hydrochloride [ No CAS ]
[ 132622-66-3 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 9859 - 9872

5
[ 874162-96-6 ]
[ 132622-66-3 ]

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 1771 - 1782
[2]Journal of Medicinal Chemistry,2006,vol. 49,p. 307 - 317

6
[ 132622-66-3 ]
[ 501-53-1 ]
[ 874162-99-9 ]