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

• ChemBase ID: 203287
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(19(26)27)22-17(25)9-21-16(24)7-6-14-11(3)13-5-4-12(23)8-15(13)29-20(14)28/h4-5,8,10,18,23H,6-7,9H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t18-/m0/s1
• InChIKey: NTDRNDJCIPQUPW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259197
• PubChem CID: 6851230

CALCULATED PROPERTIES

• Acid pKa: 3.9120708
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.60696095
• LogD (pH = 7.4): -2.369326
• Log P: 0.9893279
• Molar Refractivity: 102.1325 cm^3
• Polarizability: 39.61182 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds