2-[(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-methylbutanamido]acetic acid

• ChemBase ID: 215481
• Molecular Formular: C26H28N2O8
• Molecular Mass: 496.50912
• Monoisotopic Mass: 496.18456587
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C26H28N2O8/c1-14(2)24(26(33)27-12-22(30)31)28-21(29)13-35-20-10-9-18-19(11-23(32)36-25(18)15(20)3)16-5-7-17(34-4)8-6-16/h5-11,14,24H,12-13H2,1-4H3,(H,27,33)(H,28,29)(H,30,31)/t24-/m0/s1
• InChIKey: DNYLPSPUGWKGPV-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)-3-methylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)-3-methylbutanamido]acetic acid

Database IDs

• PubChem SID: 164271391
• PubChem CID: 16406062

CALCULATED PROPERTIES

• Acid pKa: 3.6627562
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.3035309
• LogD (pH = 7.4): -1.181798
• Log P: 2.1383133
• Molar Refractivity: 138.25 cm^3
• Polarizability: 49.831726 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