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CAS 198542-01-7 FMOC-(3S,4S)-4-AMINO-3-HYDROXY-5-PHENYL PENTANOIC ACID molecular structure lightbox
CAS RN: 198542-01-7

FMOC-(3S,4S)-4-AMINO-3-HYDROXY-5-PHENYL PENTANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS198542-01-7
  • Purity/Analytical Methods: >99.0%
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198542-01-7 / (3S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-phenylpentanoic acid

Standard CAS: 198542-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198542-01-7
Multi CAS
No
Molecular Formula
C26H25NO5
Molecular Weight
431.500000
Exact Mass
431.173273
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CC(=O)O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H25NO5/c28-24(15-25(29)30)23(14-17-8-2-1-3-9-17)27-26(31)32-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24,28H,14-16H2,(H,27,31)(H,29,30)/t23-,24-/m0/s1
InChIKey
DDFWEZMWBJEUAX-ZEQRLZLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
120.4
TPSA
95.86

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
4
Consensus LogP
3.83
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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