(2S)-3-methyl-2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase ID: 203970
• Molecular Formular: C22H26N2O7
• Molecular Mass: 430.45104
• Monoisotopic Mass: 430.17400118
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H26N2O7/c1-11(2)20(21(27)28)24-17(25)9-23-18(26)10-30-15-7-12(3)8-16-19(15)13-5-4-6-14(13)22(29)31-16/h7-8,11,20H,4-6,9-10H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t20-/m0/s1
• InChIKey: OSTSSHAHCYVZSY-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}butanoic acid

Database IDs

• PubChem SID: 164259880
• PubChem CID: 1767386

CALCULATED PROPERTIES

• Acid pKa: 3.589032
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.36736256
• LogD (pH = 7.4): -1.8082677
• Log P: 1.5385739
• Molar Refractivity: 109.672 cm^3
• Polarizability: 42.551983 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