(3S)-3-amino-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 795702
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: N[C@@H](CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: N[C@H](c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: XPDAKEOBPKFUAH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-methylphenyl)propanoic acid
• Synonyms: (S)-3-(p-Methylphenyl)-beta-alanine; (S)-3-AMINO-3-(4-METHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 479064-87-4; 479065-00-4

CALCULATED PROPERTIES

• Acid pKa: 4.1449685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8906366
• LogD (pH = 7.4): -0.87660664
• Log P: -0.87612003
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.648342 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%