2-(2-amino-2-methylpropanamido)-2-phenylacetic acid hydrochloride

• ChemBase ID: 277142
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: N(C(=O)C(N)(C)C)C(C(=O)O)c1ccccc1.Cl
• Canonical SMILES: OC(=O)C(c1ccccc1)NC(=O)C(N)(C)C.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c1-12(2,13)11(17)14-9(10(15)16)8-6-4-3-5-7-8;/h3-7,9H,13H2,1-2H3,(H,14,17)(H,15,16);1H
• InChIKey: MVTPBDPXVZFHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-methylpropanamido)-2-phenylacetic acid hydrochloride
• IUPAC Traditional name: (2-amino-2-methylpropanamido)(phenyl)acetic acid hydrochloride
• Synonyms: 2-(2-amino-2-methylpropanamido)-2-phenylacetic acid hydrochloride

Database IDs

• MDL Number: MFCD19686338
• PubChem SID: 164333052
• PubChem CID: 54594514

CALCULATED PROPERTIES

• Acid pKa: 3.684186
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5822686
• LogD (pH = 7.4): -1.599414
• Log P: -1.5791817
• Molar Refractivity: 62.372 cm^3
• Polarizability: 24.635702 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -1.596

Product Information

• Purity: 95%