(2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid

• ChemBase ID: 223234
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@H](C(=O)O)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O4/c23-22(30)24-12-6-11-18(21(28)29)26-20(27)16-13-19(14-7-2-1-3-8-14)25-17-10-5-4-9-15(16)17/h1-5,7-10,13,18H,6,11-12H2,(H,26,27)(H,28,29)(H3,23,24,30)/t18-/m1/s1
• InChIKey: PGWHNYBYPYMEQU-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid

Database IDs

• PubChem SID: 164279144
• PubChem CID: 49652077

CALCULATED PROPERTIES

• Acid pKa: 3.8797054
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.55494076
• LogD (pH = 7.4): -1.0370233
• Log P: 2.0755615
• Molar Refractivity: 110.1288 cm^3
• Polarizability: 44.62877 Å^3
• Polar Surface Area: 134.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds