(2S)-2-[(tert-butylcarbamoyl)amino]-2-phenylacetic acid

• ChemBase ID: 121339
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(N[C@H](C(=O)O)c1ccccc1)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)15-12(18)14-10(11(16)17)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1
• InChIKey: GPVGXLXAWXEJIV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215692
• PubChem CID: 28785863

CALCULATED PROPERTIES

• Acid pKa: 4.044021
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.08462423
• LogD (pH = 7.4): -1.581388
• Log P: 1.5518906
• Molar Refractivity: 67.1841 cm^3
• Polarizability: 26.090832 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true