3-(methylamino)-3-phenylpropanoic acid

• ChemBase ID: 310456
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)C(c1ccccc1)NC
• Canonical SMILES: CNC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-11-9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
• InChIKey: ZENXBHNUVVFNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(methylamino)-3-phenylpropanoic acid
• Synonyms: 3-(methylamino)-3-phenylpropanoic acid

Database IDs

• CAS Number: 76497-43-3
• MDL Number: MFCD02653323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1723455
• LogD (pH = 7.4): -1.1664847
• Log P: -1.1654937
• Molar Refractivity: 49.7602 cm^3
• Polarizability: 19.725445 Å^3
• Polar Surface Area: 49.33 Å^2