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CAS 138812-70-1 Cbz-D-homophenyl-Ala molecular structure lightbox
CAS RN: 138812-70-1

Cbz-D-homophenyl-Ala

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250818 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138812-70-1
  • Purity/Analytical Methods: >99.0%
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138812-70-1 / (2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid

Standard CAS: 138812-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138812-70-1
Multi CAS
No
Molecular Formula
C18H19NO4
Molecular Weight
313.300000
Exact Mass
313.131408
SMILES
C1=CC=C(C=C1)CC[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H19NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m1/s1
InChIKey
GUWSQYJXSRIJCI-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.95
TPSA
75.63

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.4
Consensus LogP
3.02
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

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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