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

• ChemBase ID: 223662
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ncccc1)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1cc(nc2c1cccc2)c1ccccn1)C
• InChI: InChI=1S/C21H21N3O3/c1-13(2)11-19(21(26)27)24-20(25)15-12-18(17-9-5-6-10-22-17)23-16-8-4-3-7-14(15)16/h3-10,12-13,19H,11H2,1-2H3,(H,24,25)(H,26,27)/t19-/m0/s1
• InChIKey: JEQQZJHZNLUVDH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279572
• PubChem CID: 49652397

CALCULATED PROPERTIES

• Acid pKa: 3.902901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.023574
• LogD (pH = 7.4): 0.45468658
• Log P: 3.365544
• Molar Refractivity: 100.4418 cm^3
• Polarizability: 41.412716 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds