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

• ChemBase ID: 204662
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-12-13(5-6-19(24)23-8-7-20(25)26)21(27)29-18-10-17-15(9-14(12)18)16(11-28-17)22(2,3)4/h9-11H,5-8H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: CNCAXSLWXNJBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260572
• PubChem CID: 1769333

CALCULATED PROPERTIES

• Acid pKa: 3.7979014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.178866
• LogD (pH = 7.4): -0.38024533
• Log P: 2.8831093
• Molar Refractivity: 106.065 cm^3
• Polarizability: 41.986984 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