(2S)-2-[(tert-butylcarbamoyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 121229
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-14(2,3)16-13(19)15-11(12(17)18)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
• InChIKey: ISBGFPVRVBCWAW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(tert-butylcarbamoyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butylcarbamoyl)amino]-3-phenylpropanoic acid
• Synonyms: (S)-2-(3-(tert-butyl)ureido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162215582
• PubChem CID: 14796014

CALCULATED PROPERTIES

• Acid pKa: 4.2016044
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5233842
• LogD (pH = 7.4): -1.1918126
• Log P: 1.8405519
• Molar Refractivity: 71.9391 cm^3
• Polarizability: 27.92999 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true