(2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 221536
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C24H24N2O7/c1-24(2)10-19(28)22-18(27)8-14(9-20(22)33-24)32-12-21(29)26-17(23(30)31)7-13-11-25-16-6-4-3-5-15(13)16/h3-6,8-9,11,17,25,27H,7,10,12H2,1-2H3,(H,26,29)(H,30,31)/t17-/m0/s1
• InChIKey: WGRXUCNUVRLWSR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164277446
• PubChem CID: 29147593

CALCULATED PROPERTIES

• Acid pKa: 3.2781458
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.69043946
• LogD (pH = 7.4): -0.53804415
• Log P: 2.8940315
• Molar Refractivity: 117.6529 cm^3
• Polarizability: 46.572716 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds