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

• ChemBase ID: 192433
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C18H19NO6/c1-9-6-13(24-8-15(20)19-10(2)17(21)22)16-11-4-3-5-12(11)18(23)25-14(16)7-9/h6-7,10H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: UYZIKRNKXZIFFH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248343
• PubChem CID: 6851285

CALCULATED PROPERTIES

• Acid pKa: 3.0758326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63663006
• LogD (pH = 7.4): -1.7085062
• Log P: 1.756362
• Molar Refractivity: 87.8729 cm^3
• Polarizability: 33.953453 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds