(2S)-2-amino-2-(4-ethylphenyl)acetic acid

• ChemBase ID: 809026
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H13NO2/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9H,2,11H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: PWKCANDKDKPYIT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(4-ethylphenyl)acetic acid
• IUPAC Traditional name: (S)-amino(4-ethylphenyl)acetic acid
• Synonyms: (2S)-2-AMINO-2-(4-ETHYLPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.4201539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5133877
• LogD (pH = 7.4): -0.5263431
• Log P: -0.5135538
• Molar Refractivity: 50.0035 cm^3
• Polarizability: 19.646145 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%