(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 193105
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C19H21NO6/c1-10-15(25-9-16(21)20-11(2)18(22)23)8-7-13-12-5-3-4-6-14(12)19(24)26-17(10)13/h7-8,11H,3-6,9H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
• InChIKey: NBCLVEMIZYHJSQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164249015
• PubChem CID: 6851386

CALCULATED PROPERTIES

• Acid pKa: 3.2864478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0052222568
• LogD (pH = 7.4): -1.2280065
• Log P: 2.2009306
• Molar Refractivity: 92.4739 cm^3
• Polarizability: 35.782345 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