(2S)-2-amino-3-(quinolin-3-yl)propanoic acid

• ChemBase ID: 274807
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c2c(cc(C[C@@H](C(=O)O)N)c1)cccc2
• Canonical SMILES: OC(=O)[C@H](Cc1cnc2c(c1)cccc2)N
• InChI: InChI=1S/C12H12N2O2/c13-10(12(15)16)6-8-5-9-3-1-2-4-11(9)14-7-8/h1-5,7,10H,6,13H2,(H,15,16)/t10-/m0/s1
• InChIKey: KWWSORXERGAEGJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(quinolin-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(quinolin-3-yl)propanoic acid
• Synonyms: (2S)-2-amino-3-(quinolin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD03788078
• PubChem SID: 164330717
• PubChem CID: 14840632

CALCULATED PROPERTIES

• Acid pKa: 2.0935726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0275877
• LogD (pH = 7.4): -1.0310364
• Log P: -1.027185
• Molar Refractivity: 59.0376 cm^3
• Polarizability: 24.506565 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.669

Product Information

• Purity: 95%