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CAS 159141-33-0 (S)-2-((R)-2-CHLOROPROPANAMIDO)-4-CARBAMOYLBUTANOIC ACID molecular structure lightbox
CAS RN: 159141-33-0

(S)-2-((R)-2-CHLOROPROPANAMIDO)-4-CARBAMOYLBUTANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS159141-33-0
  • Purity/Analytical Methods: >99.0%
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159141-33-0 / (2S)-5-amino-2-[[(2R)-2-chloropropanoyl]amino]-5-oxopentanoic acid

Standard CAS: 159141-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159141-33-0
Multi CAS
No
Molecular Formula
C8H13ClN2O4
Molecular Weight
236.650000
Exact Mass
236.056385
SMILES
C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)Cl
InChI
InChI=1S/C8H13ClN2O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5+/m1/s1
InChIKey
JAKFXLPGGKWCLJ-UHNVWZDZSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
53.31
TPSA
109.49

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.48
XLogP3
-0.6
Consensus LogP
-0.54
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.56

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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