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CAS 72635-81-5 (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-hydroxypropanoic acid molecular structure lightbox
CAS RN: 72635-81-5

(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-hydroxypropanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250128 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS72635-81-5
  • Purity/Analytical Methods: >99.0%
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72635-81-5 / 3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

Standard CAS: 72635-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72635-81-5
Multi CAS
Yes
Molecular Formula
C16H22N2O6
Molecular Weight
338.360000
Exact Mass
338.147786
InChI
InChI=1S/C16H22N2O6/c1-10(2)13(14(20)17-12(8-19)15(21)22)18-16(23)24-9-11-6-4-3-5-7-11/h3-7,10,12-13,19H,8-9H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)
InChIKey
VNPGEDJLONFGEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
85.04
TPSA
124.96

LogP / Solubility

WLOGP
0.5
MLOGP
0.46
XLogP3
0.1
Consensus LogP
0.35
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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