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

• ChemBase ID: 206689
• Molecular Formular: C23H26N2O7
• Molecular Mass: 442.46174
• Monoisotopic Mass: 442.17400118
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H26N2O7/c1-10(2)19(22(28)29)25-18(27)8-24-17(26)7-16-12(4)15-6-14-11(3)9-31-20(14)13(5)21(15)32-23(16)30/h6,9-10,19H,7-8H2,1-5H3,(H,24,26)(H,25,27)(H,28,29)/t19-/m0/s1
• InChIKey: DABDOQOBTIEPOD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262599
• PubChem CID: 1776886

CALCULATED PROPERTIES

• Acid pKa: 3.80499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.33691415
• LogD (pH = 7.4): -1.2257956
• Log P: 2.0342908
• Molar Refractivity: 114.4741 cm^3
• Polarizability: 45.004242 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds