(2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 205425
• Molecular Formular: C19H22ClN3O7
• Molecular Mass: 439.84688
• Monoisotopic Mass: 439.11462774
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc(Cl)c(c2)OC
• InChI: InChI=1S/C19H22ClN3O7/c1-9-10-6-12(20)15(29-2)8-14(10)30-18(27)11(9)7-16(24)23-13(17(25)26)4-3-5-22-19(21)28/h6,8,13H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: XBTNFUDZOFMOMP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164261335
• PubChem CID: 16401370

CALCULATED PROPERTIES

• Acid pKa: 3.333386
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7298148
• LogD (pH = 7.4): -2.997496
• Log P: 0.42131773
• Molar Refractivity: 105.8512 cm^3
• Polarizability: 40.975082 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