(2S)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

• ChemBase ID: 223813
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ncccc1)N[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc(nc2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C18H15N3O3/c1-11(18(23)24)20-17(22)13-10-16(15-8-4-5-9-19-15)21-14-7-3-2-6-12(13)14/h2-11H,1H3,(H,20,22)(H,23,24)/t11-/m0/s1
• InChIKey: FRKPJPGPVCOENO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[2-(pyridin-2-yl)quinolin-4-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164279723
• PubChem CID: 49652510

CALCULATED PROPERTIES

• Acid pKa: 3.7768478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61043704
• LogD (pH = 7.4): -0.86929554
• Log P: 2.078379
• Molar Refractivity: 86.7682 cm^3
• Polarizability: 35.878677 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds