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CAS 1374669-60-9 (S)-3-(3-Fluoro-phenyl)-3-phenylacetylaMino-propionicacid molecular structure lightbox
CAS RN: 1374669-60-9

(S)-3-(3-Fluoro-phenyl)-3-phenylacetylaMino-propionicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1374669-60-9
  • Purity/Analytical Methods: >99.0%
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1374669-60-9 / (3S)-3-(3-fluorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid

Standard CAS: 1374669-60-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374669-60-9
Multi CAS
No
Molecular Formula
C17H16FNO3
Molecular Weight
301.310000
Exact Mass
301.111422
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CC(=O)O)C2=CC(=CC=C2)F
InChI
InChI=1S/C17H16FNO3/c18-14-8-4-7-13(10-14)15(11-17(21)22)19-16(20)9-12-5-2-1-3-6-12/h1-8,10,15H,9,11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKey
WWUSKMOREPWLGC-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.68
TPSA
66.4

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.58
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)
-2.64

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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