(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(diphenylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 38873
• Molecular Formular: C21H25NO4S
• Molecular Mass: 387.4925
• Monoisotopic Mass: 387.15042929
• SMILES: [C@H](CSC(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO4S/c1-21(2,3)26-20(25)22-17(19(23)24)14-27-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: AMTHPOXIVDHMLZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(diphenylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(diphenylmethyl)sulfanyl]propanoic acid
• Synonyms: Boc-S-diphenylmethyl-L-cysteine

Database IDs

• CAS Number: 21947-97-7
• MDL Number: MFCD00151869
• PubChem SID: 161002180
• PubChem CID: 7015794

CALCULATED PROPERTIES

• Acid pKa: 4.0386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1776452
• LogD (pH = 7.4): 1.5135916
• Log P: 4.6501045
• Molar Refractivity: 106.7414 cm^3
• Polarizability: 41.968857 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false