(2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase ID: 206780
• Molecular Formular: C25H27N3O8
• Molecular Mass: 497.49718
• Monoisotopic Mass: 497.17981484
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C25H27N3O8/c1-14-20(35-13-21(29)28-19(24(31)32)4-3-11-27-25(26)33)10-9-17-18(12-22(30)36-23(14)17)15-5-7-16(34-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,28,29)(H,31,32)(H3,26,27,33)/t19-/m0/s1
• InChIKey: FGNWDDDDOFPCGX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164262690
• PubChem CID: 16401691

CALCULATED PROPERTIES

• Acid pKa: 3.421234
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.80232495
• LogD (pH = 7.4): -2.1325185
• Log P: 1.2649331
• Molar Refractivity: 137.2826 cm^3
• Polarizability: 49.157173 Å^3
• Polar Surface Area: 166.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds