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CAS 1270292-81-3 Z-L-Phe(4-tBu)-OH molecular structure lightbox
CAS RN: 1270292-81-3

Z-L-Phe(4-tBu)-OH

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  • Product code: starshine_CAS1270292-81-3
  • Purity/Analytical Methods: >99.0%
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1270292-81-3 / (2S)-3-(4-tert-butylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 1270292-81-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1270292-81-3
Multi CAS
No
Molecular Formula
C21H25NO4
Molecular Weight
355.400000
Exact Mass
355.178358
SMILES
CC(C)(C)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H25NO4/c1-21(2,3)17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKey
XBNNNROLVWMWES-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
100.03
TPSA
75.63

LogP / Solubility

WLOGP
3.91
MLOGP
3.46
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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