(3S)-4-amino-3-(2-methylphenyl)butanoic acid

• ChemBase ID: 800041
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(C[C@H](CN)c1c(cccc1)C)O
• Canonical SMILES: NC[C@H](c1ccccc1C)CC(=O)O
• InChI: InChI=1S/C11H15NO2/c1-8-4-2-3-5-10(8)9(7-12)6-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m1/s1
• InChIKey: DWCVBFUDLAJMTO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-amino-3-(2-methylphenyl)butanoic acid
• IUPAC Traditional name: (3S)-4-amino-3-(2-methylphenyl)butanoic acid
• Synonyms: (S)-4-amino-3-o-tolylbutanoic acid

Database IDs

• CAS Number: 1260619-23-5

CALCULATED PROPERTIES

• Acid pKa: 4.5422745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9091319
• LogD (pH = 7.4): -0.8738145
• Log P: -0.8736208
• Molar Refractivity: 55.0656 cm^3
• Polarizability: 21.491682 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee