5-(carbamoylamino)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 182932
• Molecular Formular: C18H21N3O7
• Molecular Mass: 391.37524
• Monoisotopic Mass: 391.13795003
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: O=C(NC(C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21N3O7/c1-10-7-16(23)28-14-8-11(4-5-12(10)14)27-9-15(22)21-13(17(24)25)3-2-6-20-18(19)26/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,21,22)(H,24,25)(H3,19,20,26)
• InChIKey: SWQOMUYOMRJXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carbamoylamino)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 5-(carbamoylamino)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164238842
• PubChem CID: 3819127

CALCULATED PROPERTIES

• Acid pKa: 3.3254297
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.38332
• LogD (pH = 7.4): -3.6452122
• Log P: -0.22462101
• Molar Refractivity: 96.5075 cm^3
• Polarizability: 37.190903 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds