(2S)-2-amino-3-(4-ethylphenyl)propanoic acid

• ChemBase ID: 813508
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)([C@H](Cc1ccc(cc1)CC)N)O
• Canonical SMILES: CCc1ccc(cc1)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: AWKDBHFQJATNBQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-ethylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-ethylphenyl)propanoic acid
• Synonyms: (S)-2-AMINO-3-(4-ETHYLPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 4313-70-6

CALCULATED PROPERTIES

• Acid pKa: 2.6231425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22642665
• LogD (pH = 7.4): -0.22943977
• Log P: -0.2261959
• Molar Refractivity: 54.7585 cm^3
• Polarizability: 21.491093 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%