(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid

• ChemBase ID: 38878
• Molecular Formular: C29H33NO4S
• Molecular Mass: 491.64162
• Monoisotopic Mass: 491.21302954
• SMILES: [C@@H](C(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33NO4S/c1-27(2,3)34-26(33)30-24(25(31)32)28(4,5)35-29(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24H,1-5H3,(H,30,33)(H,31,32)/t24-/m0/s1
• InChIKey: GFULWLRDJMLHCD-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid
• Synonyms: Boc-S-trityl-D-penicillamine

Database IDs

• CAS Number: 135592-14-2
• MDL Number: MFCD00237382
• PubChem SID: 161002185
• PubChem CID: 22844255

CALCULATED PROPERTIES

• Acid pKa: 4.084475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.4115047
• LogD (pH = 7.4): 3.7314384
• Log P: 6.8400717
• Molar Refractivity: 141.9468 cm^3
• Polarizability: 55.248955 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false