(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfinylbutanoic acid

• ChemBase ID: 288441
• Molecular Formular: C10H19NO5S
• Molecular Mass: 265.32656
• Monoisotopic Mass: 265.09839371
• SMILES: CS(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCS(=O)C
• InChI: InChI=1S/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-,17?/m0/s1
• InChIKey: FVSDTYGQCVACMH-ISJKBYAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methanesulfinylbutanoic acid
• Synonyms: Boc-Met(O)-OH

Database IDs

• CAS Number: 34805-21-5
• MDL Number: MFCD00037172
• PubChem SID: 180673972
• PubChem CID: 7408090

CALCULATED PROPERTIES

• Acid pKa: 3.624379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.682498
• LogD (pH = 7.4): -4.1450396
• Log P: -0.8106635
• Molar Refractivity: 64.2157 cm^3
• Polarizability: 25.3217 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%