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

• ChemBase ID: 199434
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6/c1-10(2)17(18(22)23)20-16(21)9-25-11-6-7-13-12-4-3-5-14(12)19(24)26-15(13)8-11/h6-8,10,17H,3-5,9H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: ZKMYAUUTYOJRFL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255344
• PubChem CID: 1755400

CALCULATED PROPERTIES

• Acid pKa: 3.3272502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.026528552
• LogD (pH = 7.4): -1.289751
• Log P: 2.1304357
• Molar Refractivity: 91.8273 cm^3
• Polarizability: 35.85405 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