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CAS 181289-34-9 Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3S)- molecular structure lightbox
CAS RN: 181289-34-9

Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3S)-

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  • Product code: starshine_CAS181289-34-9
  • Purity/Analytical Methods: >99.0%
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181289-34-9 / (3S)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

Standard CAS: 181289-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181289-34-9
Multi CAS
No
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(C)C[C@@H](CC(=O)N)CC(=O)O
InChI
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m0/s1
InChIKey
NPDKTSLVWGFPQG-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.01
TPSA
80.39

LogP / Solubility

WLOGP
1
MLOGP
0.88
XLogP3
0.7
Consensus LogP
0.86
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately 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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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