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

• ChemBase ID: 191262
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C18H19NO6/c1-10(17(21)22)19-16(20)9-24-11-6-7-13-12-4-2-3-5-14(12)18(23)25-15(13)8-11/h6-8,10H,2-5,9H2,1H3,(H,19,20)(H,21,22)/t10-/m0/s1
• InChIKey: CXULUBHZXYEBLG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247172
• PubChem CID: 7079393

CALCULATED PROPERTIES

• Acid pKa: 3.1297286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65550554
• LogD (pH = 7.4): -1.7695005
• Log P: 1.6875092
• Molar Refractivity: 87.4327 cm^3
• Polarizability: 34.024754 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