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

• ChemBase ID: 207186
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C20H25N3O7/c1-10-7-14(29-3)17-11(2)12(19(27)30-15(17)8-10)9-16(24)23-13(18(25)26)5-4-6-22-20(21)28/h7-8,13H,4-6,9H2,1-3H3,(H,23,24)(H,25,26)(H3,21,22,28)/t13-/m0/s1
• InChIKey: HSMNRTPMYHAXHZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263096
• PubChem CID: 1778313

CALCULATED PROPERTIES

• Acid pKa: 3.3003995
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.851788
• LogD (pH = 7.4): -3.095323
• Log P: 0.33069447
• Molar Refractivity: 106.0876 cm^3
• Polarizability: 40.76851 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