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

• ChemBase ID: 215414
• Molecular Formular: C27H34N2O7
• Molecular Mass: 498.56806
• Monoisotopic Mass: 498.23660144
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)NCCC(=O)O)CCCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCCC(C(=O)NCCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C27H34N2O7/c1-6-7-8-21(26(33)28-12-11-23(31)32)29-22(30)10-9-18-15(3)20-13-19-14(2)17(5)35-24(19)16(4)25(20)36-27(18)34/h13,21H,6-12H2,1-5H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: ZFQYZAPTZBDCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271324
• PubChem CID: 16406009

CALCULATED PROPERTIES

• Acid pKa: 4.2034154
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1241388
• LogD (pH = 7.4): 0.40846056
• Log P: 3.439598
• Molar Refractivity: 133.6546 cm^3
• Polarizability: 52.26639 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds