2-[(2-{4-[(carboxymethyl)carbamoyl]quinolin-2-yl}quinolin-4-yl)formamido]acetic acid

• ChemBase ID: 183550
• Molecular Formular: C24H18N4O6
• Molecular Mass: 458.42292
• Monoisotopic Mass: 458.12263432
• SMILES: c1(cc(nc2c1cccc2)c1nc2c(c(c1)C(=O)NCC(=O)O)cccc2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cc(nc2c1cccc2)c1nc2ccccc2c(c1)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H18N4O6/c29-21(30)11-25-23(33)15-9-19(27-17-7-3-1-5-13(15)17)20-10-16(24(34)26-12-22(31)32)14-6-2-4-8-18(14)28-20/h1-10H,11-12H2,(H,25,33)(H,26,34)(H,29,30)(H,31,32)
• InChIKey: KWLREIFFVONONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{4-[(carboxymethyl)carbamoyl]quinolin-2-yl}quinolin-4-yl)formamido]acetic acid
• IUPAC Traditional name: ({2-[4-(carboxymethylcarbamoyl)quinolin-2-yl]quinolin-4-yl}formamido)acetic acid

Database IDs

• PubChem SID: 164239460
• PubChem CID: 45490427

CALCULATED PROPERTIES

• Acid pKa: 3.4050267
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.777145
• LogD (pH = 7.4): -4.7952714
• Log P: 1.8120805
• Molar Refractivity: 118.4122 cm^3
• Polarizability: 48.57373 Å^3
• Polar Surface Area: 158.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds