CAS RN: 150351-65-8

N-Boc-O-Phenyl-L-Tyrosine

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  • Product code: starshine_CAS150351-65-8
  • Purity/Analytical Methods: >99.0%
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150351-65-8 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid

Standard CAS: 150351-65-8 Multi CAS: No

Basic Information

CAS
150351-65-8
Multi CAS
No
Molecular Formula
C20H23NO5
Molecular Weight
357.400000
Exact Mass
357.157623
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKey
IVLQWSYPQAZKEO-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.46
TPSA
84.86

LogP / Solubility

WLOGP
4
MLOGP
3.54
XLogP3
3.3
Consensus LogP
3.61
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

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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