2-(2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetamido)acetic acid

• ChemBase ID: 204068
• Molecular Formular: C20H23N3O8
• Molecular Mass: 433.41192
• Monoisotopic Mass: 433.14851471
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H23N3O8/c1-10-12-3-5-14(24)11(2)19(12)31-20(30)13(10)4-6-15(25)21-7-16(26)22-8-17(27)23-9-18(28)29/h3,5,24H,4,6-9H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)(H,28,29)
• InChIKey: GILCGFYFICYNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164259978
• PubChem CID: 5893118

CALCULATED PROPERTIES

• Acid pKa: 3.637328
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.918944
• LogD (pH = 7.4): -4.4490194
• Log P: -1.0587934
• Molar Refractivity: 106.4877 cm^3
• Polarizability: 40.842865 Å^3
• Polar Surface Area: 171.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds