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

• ChemBase ID: 38926
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(ccccc1)[C@@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C15H21NO4/c1-10(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: XFSLNPBJZAPTMM-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylbutanoic acid
• IUPAC Traditional name: (2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-phenylbutanoic acid
• Synonyms: (2S, 3S)-Boc-beta-methyl-phenylalanine

Database IDs

• CAS Number: 115132-19-9
• MDL Number: MFCD00800584
• PubChem SID: 161002233
• PubChem CID: 7021178

CALCULATED PROPERTIES

• Acid pKa: 4.1038365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5246032
• LogD (pH = 7.4): -0.16183834
• Log P: 2.9346852
• Molar Refractivity: 74.4609 cm^3
• Polarizability: 29.333042 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false