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CAS 104323-41-3 Boc-L-4-Methylbenzyl-L-Penicillamine molecular structure lightbox
CAS RN: 104323-41-3

Boc-L-4-Methylbenzyl-L-Penicillamine

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Batchno.20250203 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104323-41-3
  • Purity/Analytical Methods: >99.0%
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104323-41-3 / (2R)-3-methyl-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-((4-methylbenzyl)thio)butanoic acid | boc-s-4-methylbenzyl-l-penicillamine | 2-(tert-butoxycarbonylamino)-3-methyl-3-(p-tolylmethylsulfanyl)butanoic acid

Standard CAS: 104323-41-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104323-41-3
Multi CAS
Yes
Molecular Formula
C18H27NO4S
Molecular Weight
353.500000
Exact Mass
353.166080
SMILES
CC1=CC=C(C=C1)CSC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO4S/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m1/s1
InChIKey
SIBYHJVDFRKDDV-CQSZACIVSA-N
Synonyms
(R)-2-((tert-butoxycarbonyl)amino)-3-methyl-3-((4-methylbenzyl)thio)butanoic acid boc-s-4-methylbenzyl-l-penicillamine 2-(tert-butoxycarbonylamino)-3-methyl-3-(p-tolylmethylsulfanyl)butanoic acid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.35
TPSA
75.63

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.7
Consensus LogP
3.73
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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