(2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-(phenylsulfanyl)butanoic acid

• ChemBase ID: 39256
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: c1cccc(c1)S[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]([C@@H](Sc1ccccc1)C)C(=O)O
• InChI: InChI=1S/C15H21NO4S/c1-10(21-11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1
• InChIKey: CFYIQBZERDZIIX-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-(phenylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R,3S)-2-[(tert-butoxycarbonyl)amino]-3-(phenylsulfanyl)butanoic acid
• Synonyms: Boc-(2R,3S)-2-amino-3-(phenylthio)-butanoic acid

Database IDs

• MDL Number: MFCD04974544
• PubChem SID: 161002563
• PubChem CID: 46737448

CALCULATED PROPERTIES

• Acid pKa: 3.9263134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5372384
• LogD (pH = 7.4): -0.08221671
• Log P: 3.1175816
• Molar Refractivity: 82.0638 cm^3
• Polarizability: 32.38403 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false