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

• ChemBase ID: 197299
• Molecular Formular: C27H24N2O6
• Molecular Mass: 472.48926
• Monoisotopic Mass: 472.1634365
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O6/c1-13-15(3)34-23-11-24-19(9-18(13)23)14(2)20(27(33)35-24)10-25(30)29-22(26(31)32)8-16-12-28-21-7-5-4-6-17(16)21/h4-7,9,11-12,22,28H,8,10H2,1-3H3,(H,29,30)(H,31,32)/t22-/m1/s1
• InChIKey: AIHRWHPASCEREG-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253209
• PubChem CID: 1750832

CALCULATED PROPERTIES

• Acid pKa: 3.6356962
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.832395
• LogD (pH = 7.4): 0.36305934
• Log P: 3.6933072
• Molar Refractivity: 128.489 cm^3
• Polarizability: 51.159473 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