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CAS 176237-44-8 L-Norvaline, 5-hydroxy-N-[(phenylmethoxy)carbonyl]-, 1-methylethyl ester molecular structure lightbox
CAS RN: 176237-44-8

L-Norvaline, 5-hydroxy-N-[(phenylmethoxy)carbonyl]-, 1-methylethyl ester

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  • Product code: starshine_CAS176237-44-8
  • Purity/Analytical Methods: >99.0%
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176237-44-8 / propan-2-yl (2S)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate

Standard CAS: 176237-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176237-44-8
Multi CAS
No
Molecular Formula
C16H23NO5
Molecular Weight
309.360000
Exact Mass
309.157623
SMILES
CC(C)OC(=O)[C@H](CCCO)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H23NO5/c1-12(2)22-15(19)14(9-6-10-18)17-16(20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKey
SPCNGEWBZXQKHY-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.1
TPSA
84.86

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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