(2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methylbutanoic acid

• ChemBase ID: 207646
• Molecular Formular: C25H26N2O8
• Molecular Mass: 482.48254
• Monoisotopic Mass: 482.1689158
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H26N2O8/c1-14(2)24(25(31)32)27-21(28)12-26-22(29)13-34-17-8-9-18-19(11-23(30)35-20(18)10-17)15-4-6-16(33-3)7-5-15/h4-11,14,24H,12-13H2,1-3H3,(H,26,29)(H,27,28)(H,31,32)/t24-/m0/s1
• InChIKey: MOGJMKNVKKYBEU-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}acetamido)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164263556
• PubChem CID: 1780455

CALCULATED PROPERTIES

• Acid pKa: 3.594954
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.27533305
• LogD (pH = 7.4): -1.7199125
• Log P: 1.624892
• Molar Refractivity: 133.2088 cm^3
• Polarizability: 48.072746 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds