(3S)-3-amino-3-(2,3-dimethylphenyl)propanoic acid

• ChemBase ID: 284235
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(c(ccc1)C)C)[C@H](CC(=O)O)N
• Canonical SMILES: Cc1c([C@H](CC(=O)O)N)cccc1C
• InChI: InChI=1S/C11H15NO2/c1-7-4-3-5-9(8(7)2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)/t10-/m0/s1
• InChIKey: LFLCQYMIXBDOQL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2,3-dimethylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(2,3-dimethylphenyl)propanoic acid
• Synonyms: (3S)-3-amino-3-(2,3-dimethylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD14561411
• PubChem SID: 180669766
• PubChem CID: 7046955

CALCULATED PROPERTIES

• Acid pKa: 4.244893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38103983
• LogD (pH = 7.4): -0.3631402
• Log P: -0.36274967
• Molar Refractivity: 55.068 cm^3
• Polarizability: 21.412422 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%