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

• ChemBase ID: 192039
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C19H21NO6/c1-9-7-14(25-11(3)17(21)20-10(2)18(22)23)16-12-5-4-6-13(12)19(24)26-15(16)8-9/h7-8,10-11H,4-6H2,1-3H3,(H,20,21)(H,22,23)/t10-,11?/m0/s1
• InChIKey: SSCQBGTYSDKBPR-VUWPPUDQSA-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)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164247949
• PubChem CID: 16397780

CALCULATED PROPERTIES

• Acid pKa: 3.1657794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.015754467
• LogD (pH = 7.4): -1.1261449
• Log P: 2.3251262
• Molar Refractivity: 92.3668 cm^3
• Polarizability: 35.78227 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