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

• ChemBase ID: 39340
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
• InChIKey: CYGNMSRSGBBZOE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 270065-86-6
• MDL Number: MFCD01861076
• PubChem SID: 161002647
• PubChem CID: 2761675

CALCULATED PROPERTIES

• Acid pKa: 3.9997017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.000864
• LogD (pH = 7.4): -0.64860904
• Log P: 2.510632
• Molar Refractivity: 80.3352 cm^3
• Polarizability: 31.180872 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false