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

• ChemBase ID: 812646
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)C)N
• Canonical SMILES: N[C@@H](c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
• InChIKey: RZRRCPHBUKHOEY-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119615-71-3

CALCULATED PROPERTIES

• Acid pKa: 2.3615022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95828325
• LogD (pH = 7.4): -0.9711429
• Log P: -0.95847154
• Molar Refractivity: 45.4025 cm^3
• Polarizability: 17.806835 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%