CAS RN: 131669-07-3
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS131669-07-3
- Purity/Analytical Methods: >99.0%
131669-07-3 / (2S)-3-(4-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
Basic Information
CAS
131669-07-3
Multi CAS
No
Molecular Formula
C18H16N2O4
Molecular Weight
324.300000
Exact Mass
324.111007
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)C#N)C(=O)O
InChI
InChI=1S/C18H16N2O4/c19-11-14-8-6-13(7-9-14)10-16(17(21)22)20-18(23)24-12-15-4-2-1-3-5-15/h1-9,16H,10,12H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKey
HNPWZDAPPQRAAF-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.05
TPSA
99.42
LogP / Solubility
WLOGP
2.48
MLOGP
2.2
XLogP3
1.8
Consensus LogP
2.16
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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