(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid

• ChemBase ID: 39343
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: n1cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1cccnc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(8-12(17)18)7-10-5-4-6-15-9-10/h4-6,9,11H,7-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: JSWWEGRTQTXLFX-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-3-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-3-yl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(3-pyridyl)-butyric acid

Database IDs

• CAS Number: 208404-16-4
• MDL Number: MFCD01861056
• PubChem SID: 161002650
• PubChem CID: 2761647

CALCULATED PROPERTIES

• Acid pKa: 4.109945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13337104
• LogD (pH = 7.4): -1.5212296
• Log P: 0.44688246
• Molar Refractivity: 72.4567 cm^3
• Polarizability: 28.464973 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false