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

• ChemBase ID: 214992
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@@H](C(=O)NCCCC(=O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: C[C@H](C(=O)NCCCC(=O)O)NC(=O)Cc1c(C)c2cc3c(C)coc3c(c2oc1=O)C
• InChI: InChI=1S/C23H26N2O7/c1-11-10-31-20-13(3)21-16(8-15(11)20)12(2)17(23(30)32-21)9-18(26)25-14(4)22(29)24-7-5-6-19(27)28/h8,10,14H,5-7,9H2,1-4H3,(H,24,29)(H,25,26)(H,27,28)/t14-/m1/s1
• InChIKey: AVWHAXHQKMLLCM-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270902
• PubChem CID: 16405649

CALCULATED PROPERTIES

• Acid pKa: 4.1789412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33383366
• LogD (pH = 7.4): -1.3752091
• Log P: 1.6724695
• Molar Refractivity: 114.9329 cm^3
• Polarizability: 45.004242 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds