(2S)-3-amino-2-benzylpropanoic acid

• ChemBase ID: 809781
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)([C@@H](Cc1ccccc1)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H13NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
• InChIKey: DJYVEBBGKNAHKE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-benzylpropanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-benzylpropanoic acid
• Synonyms: (S)-2-AMINOMETHYL-3-PHENYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.099713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0655768
• LogD (pH = 7.4): -1.0524446
• Log P: -1.0522844
• Molar Refractivity: 49.9733 cm^3
• Polarizability: 19.728018 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%