5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 198670
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCCNC(=O)N)C)cc2)C)C
• Canonical SMILES: NC(=O)NCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25N3O7/c1-10-11(2)19(27)30-16-9-13(6-7-14(10)16)29-12(3)17(24)23-15(18(25)26)5-4-8-22-20(21)28/h6-7,9,12,15H,4-5,8H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)
• InChIKey: ZEJIQJJUECOJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: 5-(carbamoylamino)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164254580
• PubChem CID: 4219959

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.3531147
• LogD (pH = 7.4): -2.6646006
• Log P: 0.7396937
• Molar Refractivity: 105.3585 cm^3
• Polarizability: 40.83868 Å^3
• Polar Surface Area: 157.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.394528
• H Acceptors: 6
• H Donor: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds