(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-chlorophenyl)butanoic acid

• ChemBase ID: 39328
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: c1cccc(c1Cl)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: UBRPCCFLMVZEKN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-chlorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-chlorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(2-chlorophenyl)-butyric acid

Database IDs

• CAS Number: 218608-95-8
• MDL Number: MFCD01076275
• PubChem SID: 161002635
• PubChem CID: 2761563

CALCULATED PROPERTIES

• Acid pKa: 4.360398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.090343
• LogD (pH = 7.4): 0.34036952
• Log P: 3.2585807
• Molar Refractivity: 79.4184 cm^3
• Polarizability: 31.245415 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