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

• ChemBase ID: 204056
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C21H23NO6/c1-11-12(5-6-18(23)22-9-19(24)25)20(26)28-17-8-16-14(7-13(11)17)15(10-27-16)21(2,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: MGIBXTBXQOHZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259966
• PubChem CID: 1767641

CALCULATED PROPERTIES

• Acid pKa: 3.3056874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46862128
• LogD (pH = 7.4): -0.7787973
• Log P: 2.6460967
• Molar Refractivity: 101.3656 cm^3
• Polarizability: 40.1504 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds