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CAS 119238-52-7 D-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]- molecular structure lightbox
CAS RN: 119238-52-7

D-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS119238-52-7
  • Purity/Analytical Methods: >99.0%
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119238-52-7 / (2R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

DTXSID30860775 | 1-(2-Methyl-3-sulfanylpropanoyl)proline | RefChem:1054012

Standard CAS: 119238-52-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119238-52-7
Multi CAS
Yes
Molecular Formula
C9H15NO3S
Molecular Weight
217.290000
Exact Mass
217.077265
SMILES
C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
InChI
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
InChIKey
FAKRSMQSSFJEIM-RNFRBKRXSA-N
Synonyms
DTXSID30860775 1-(2-Methyl-3-sulfanylpropanoyl)proline RefChem:1054012 DTXCID30209589 1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.39
TPSA
57.61

LogP / Solubility

WLOGP
0.63
MLOGP
0.55
XLogP3
0.3
Consensus LogP
0.49
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
Soluble

ADME

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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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