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

• ChemBase ID: 209353
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-11(2)19(20(26)27)23-18(25)10-22-17(24)8-7-15-12(3)14-6-5-13(29-4)9-16(14)30-21(15)28/h5-6,9,11,19H,7-8,10H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: UIASMFYBKDBFTA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265263
• PubChem CID: 1786326

CALCULATED PROPERTIES

• Acid pKa: 3.91213
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45878702
• LogD (pH = 7.4): -2.0720642
• Log P: 1.135222
• Molar Refractivity: 106.6148 cm^3
• Polarizability: 41.507725 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds