(2S)-2-amino-2-phenylpropanoic acid

• ChemBase ID: 809275
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)([C@](C)(c1ccccc1)N)O
• Canonical SMILES: OC(=O)[C@](c1ccccc1)(N)C
• InChI: InChI=1S/C9H11NO2/c1-9(10,8(11)12)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,12)/t9-/m0/s1
• InChIKey: HTCSFFGLRQDZDE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-amino-2-phenylpropanoic acid
• Synonyms: (S)-2-AMINO-2-PHENYL-PROPIONIC ACID

Database IDs

• CAS Number: 13398-26-0

CALCULATED PROPERTIES

• Acid pKa: 2.275407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0400121
• LogD (pH = 7.4): -1.0480102
• Log P: -1.0400938
• Molar Refractivity: 45.0746 cm^3
• Polarizability: 17.883099 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%