(2S)-3-methyl-2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 206463
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CCCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCCC1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C23H28N2O7/c1-12(2)20(22(28)29)25-18(26)10-24-19(27)11-31-17-9-8-15-14-6-4-5-7-16(14)23(30)32-21(15)13(17)3/h8-9,12,20H,4-7,10-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t20-/m0/s1
• InChIKey: RXLNFPDLAMNJEM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164262373
• PubChem CID: 1775634

CALCULATED PROPERTIES

• Acid pKa: 3.6111329
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.09852521
• LogD (pH = 7.4): -1.3559879
• Log P: 1.9831425
• Molar Refractivity: 114.273 cm^3
• Polarizability: 44.380783 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds