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

• ChemBase ID: 182240
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: C(=O)(N([C@@H](C(=O)O)CCS(=O)C)C)OC(C)(C)C
• Canonical SMILES: CS(=O)CC[C@@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C11H21NO5S/c1-11(2,3)17-10(15)12(4)8(9(13)14)6-7-18(5)16/h8H,6-7H2,1-5H3,(H,13,14)/t8-,18?/m1/s1
• InChIKey: CHRHIWCSFKPSGZ-XENHGZCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)(methyl)amino]-4-methanesulfinylbutanoic acid

Database IDs

• PubChem SID: 164238150
• PubChem CID: 7075430

CALCULATED PROPERTIES

• Acid pKa: 3.6992698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3865
• LogD (pH = 7.4): -3.892755
• Log P: -0.58698744
• Molar Refractivity: 69.1124 cm^3
• Polarizability: 27.143072 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds