4-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 205504
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C24H29NO6/c1-13-15(8-9-19(26)25-10-6-7-20(27)28)23(29)31-22-14(2)21-17(11-16(13)22)18(12-30-21)24(3,4)5/h11-12H,6-10H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: NPNXPEDOEOOBKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: 4-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164261414
• PubChem CID: 1773514

CALCULATED PROPERTIES

• Acid pKa: 4.381307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.536325
• LogD (pH = 7.4): 0.7828422
• Log P: 3.685192
• Molar Refractivity: 115.8612 cm^3
• Polarizability: 45.587822 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds