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

• ChemBase ID: 206331
• Molecular Formular: C20H25N3O8
• Molecular Mass: 435.4278
• Monoisotopic Mass: 435.16416478
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C20H25N3O8/c1-10-12(9-16(24)23-13(18(25)26)5-4-6-22-20(21)28)19(27)31-15-8-11(29-2)7-14(30-3)17(10)15/h7-8,13H,4-6,9H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: POFONGQRXPZRIU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262241
• PubChem CID: 1807463

CALCULATED PROPERTIES

• Acid pKa: 3.2242184
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.594918
• LogD (pH = 7.4): -3.7814837
• Log P: -0.3403982
• Molar Refractivity: 107.5096 cm^3
• Polarizability: 41.570442 Å^3
• Polar Surface Area: 166.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds