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

• ChemBase ID: 206922
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(19(25)26)22-17(24)9-21-16(23)8-14-11(3)13-6-5-12(28-4)7-15(13)29-20(14)27/h5-7,10,18H,8-9H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: NXFHIZDJUJJYND-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262832
• PubChem CID: 1777582

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0067233
• LogD (pH = 7.4): -2.5694344
• Log P: 0.6906533
• Molar Refractivity: 102.0138 cm^3
• Polarizability: 39.67979 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds