2-{2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetic acid

• ChemBase ID: 203300
• Molecular Formular: C24H27N3O8
• Molecular Mass: 485.48648
• Monoisotopic Mass: 485.17981484
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C24H27N3O8/c1-11-14(4)34-22-13(3)23-17(7-16(11)22)12(2)15(24(33)35-23)5-6-18(28)25-8-19(29)26-9-20(30)27-10-21(31)32/h7H,5-6,8-10H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)
• InChIKey: FDZHPUCQYXFUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164259210
• PubChem CID: 1766085

CALCULATED PROPERTIES

• Acid pKa: 3.63734
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7424543
• LogD (pH = 7.4): -3.2127762
• Log P: 0.116878055
• Molar Refractivity: 123.5388 cm^3
• Polarizability: 48.0339 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds