(2S)-2-amino-2-(3-methylphenyl)acetic acid

• ChemBase ID: 809021
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: [C@@H](C(=O)O)(c1cc(ccc1)C)N
• Canonical SMILES: OC(=O)[C@H](c1cccc(c1)C)N
• InChI: InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1
• InChIKey: LUSUJXIQPCPYCT-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-(3-methylphenyl)acetic acid
• IUPAC Traditional name: (S)-amino(3-methylphenyl)acetic acid
• Synonyms: (2S)-2-AMINO-2-(3-METHYLPHENYL)ACETIC ACID

Database IDs

• CAS Number: 119397-07-8

CALCULATED PROPERTIES

• Acid pKa: 2.3620923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95828646
• LogD (pH = 7.4): -0.97110456
• Log P: -0.9584733
• Molar Refractivity: 45.4025 cm^3
• Polarizability: 17.80688 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%