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CAS 197855-65-5 Z-PHE-DL-ALA-FLUOROMETHYLKETONE molecular structure lightbox
CAS RN: 197855-65-5

Z-PHE-DL-ALA-FLUOROMETHYLKETONE

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Batch No.PackageAvailabilityInquiry
Batchno.20251129 10mg Out of stock Inquiry
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  • Product code: starshine_CAS197855-65-5
  • Purity/Analytical Methods: >99.0%
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197855-65-5 / benzyl N-[(2S)-1-[(4-fluoro-3-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate

Standard CAS: 197855-65-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
197855-65-5
Multi CAS
No
Molecular Formula
C21H23FN2O4
Molecular Weight
386.400000
Exact Mass
386.164185
SMILES
CC(C(=O)CF)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15?,18-/m0/s1
InChIKey
ASXVEBPEZMSPHB-PKHIMPSTSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
102.28
TPSA
84.5

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
3.3
Consensus LogP
2.72
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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
Yes
Log Kp (skin permeation)
-3.25

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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