(2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 200451
• Molecular Formular: C26H22N2O6
• Molecular Mass: 458.46268
• Monoisotopic Mass: 458.14778643
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H22N2O6/c1-13-12-33-22-10-23-18(8-17(13)22)14(2)19(26(32)34-23)9-24(29)28-21(25(30)31)7-15-11-27-20-6-4-3-5-16(15)20/h3-6,8,10-12,21,27H,7,9H2,1-2H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: BJTZZEBZJSIVGA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164256361
• PubChem CID: 1757907

CALCULATED PROPERTIES

• Acid pKa: 3.633145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6303715
• LogD (pH = 7.4): 0.16256154
• Log P: 3.4937458
• Molar Refractivity: 123.3393 cm^3
• Polarizability: 49.396362 Å^3
• Polar Surface Area: 121.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds