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

• ChemBase ID: 204291
• Molecular Formular: C24H25N3O8
• Molecular Mass: 483.4706
• Monoisotopic Mass: 483.16416478
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C24H25N3O8/c1-33-15-6-4-14(5-7-15)18-12-22(29)35-20-11-16(8-9-17(18)20)34-13-21(28)27-19(23(30)31)3-2-10-26-24(25)32/h4-9,11-12,19H,2-3,10,13H2,1H3,(H,27,28)(H,30,31)(H3,25,26,32)/t19-/m0/s1
• InChIKey: YLWNKQZQXPFSHV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260201
• PubChem CID: 16401103

CALCULATED PROPERTIES

• Acid pKa: 3.312061
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4198948
• LogD (pH = 7.4): -2.6720088
• Log P: 0.7515117
• Molar Refractivity: 132.2414 cm^3
• Polarizability: 47.39993 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