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CAS 270263-01-9 FMOC-(S)-3-AMINO-4-(3-THIENYL)-BUTYRIC ACID molecular structure lightbox
CAS RN: 270263-01-9

FMOC-(S)-3-AMINO-4-(3-THIENYL)-BUTYRIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS270263-01-9
  • Purity/Analytical Methods: >99.0%
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270263-01-9 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-thiophen-3-ylbutanoic acid

Standard CAS: 270263-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
270263-01-9
Multi CAS
No
Molecular Formula
C23H21NO4S
Molecular Weight
407.500000
Exact Mass
407.119129
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC=C4)CC(=O)O
InChI
InChI=1S/C23H21NO4S/c25-22(26)12-16(11-15-9-10-29-14-15)24-23(27)28-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,14,16,21H,11-13H2,(H,24,27)(H,25,26)/t16-/m0/s1
InChIKey
LLLVDBJEAPYRRR-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.27
TPSA
75.63

LogP / Solubility

WLOGP
4.67
MLOGP
4.14
XLogP3
4.3
Consensus LogP
4.37
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

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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