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

• ChemBase ID: 207460
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H26N2O7/c1-12-13(5-6-19(26)24-9-20(27)25-10-21(28)29)22(30)32-18-8-17-15(7-14(12)18)16(11-31-17)23(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)
• InChIKey: JRHXWDOIASFYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263370
• PubChem CID: 1779805

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2511355
• LogD (pH = 7.4): -1.7617898
• Log P: 1.5408134
• Molar Refractivity: 114.1691 cm^3
• Polarizability: 45.07598 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds