(2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 190810
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(25-9-16(21)20-11(2)18(22)23)17-12-5-3-4-6-13(12)19(24)26-15(17)8-10/h7-8,11H,3-6,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: OXKAXBBLQVAISI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164246720
• PubChem CID: 1755592

CALCULATED PROPERTIES

• Acid pKa: 3.0758376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19205679
• LogD (pH = 7.4): -1.2639368
• Log P: 2.2009306
• Molar Refractivity: 92.4739 cm^3
• Polarizability: 35.782413 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