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

• ChemBase ID: 192660
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C20H23NO6/c1-10(2)18(19(23)24)21-16(22)9-26-14-7-11(3)8-15-17(14)12-5-4-6-13(12)20(25)27-15/h7-8,10,18H,4-6,9H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
• InChIKey: MRKPIEDYLQYHHC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248570
• PubChem CID: 1784391

CALCULATED PROPERTIES

• Acid pKa: 3.2427201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40678933
• LogD (pH = 7.4): -0.79376143
• Log P: 2.6438572
• Molar Refractivity: 96.8685 cm^3
• Polarizability: 37.612835 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds