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CAS 2768-53-8 Z-ALA-PHE-OH molecular structure lightbox
CAS RN: 2768-53-8

Z-ALA-PHE-OH

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1 package records0 with current stock1 grade group
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Batchno.20251230 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2768-53-8
  • Purity/Analytical Methods: >99.0%
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2768-53-8 / 3-phenyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoic acid

Standard CAS: 2768-53-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2768-53-8
Multi CAS
Yes
Molecular Formula
C20H22N2O5
Molecular Weight
370.400000
Exact Mass
370.152872
InChI
InChI=1S/C20H22N2O5/c1-14(21-20(26)27-13-16-10-6-3-7-11-16)18(23)22-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKey
BVNXQVWGWUHKMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
98.94
TPSA
104.73

LogP / Solubility

WLOGP
2.11
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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