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

• ChemBase ID: 39342
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1cccc(c1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-11-6-5-7-12(8-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: JTZSMOJWZPUZGN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 270062-93-6
• MDL Number: MFCD01861023
• PubChem SID: 161002649
• PubChem CID: 2761603

CALCULATED PROPERTIES

• Acid pKa: 4.642828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2552068
• LogD (pH = 7.4): 0.47781438
• Log P: 3.1679573
• Molar Refractivity: 79.6548 cm^3
• Polarizability: 31.09387 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