3-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 204332
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6/c1-12-14(6-7-18(25)24-9-8-19(26)27)22(28)30-21-13(2)20-16(10-15(12)21)17(11-29-20)23(3,4)5/h10-11H,6-9H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: BZQVIMZPDNDKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260242
• PubChem CID: 1768447

CALCULATED PROPERTIES

• Acid pKa: 3.800188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6944963
• LogD (pH = 7.4): 0.13422501
• Log P: 3.3965309
• Molar Refractivity: 111.1062 cm^3
• Polarizability: 43.75 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds