(2S)-3-(1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 200963
• Molecular Formular: C27H24N2O6
• Molecular Mass: 472.48926
• Monoisotopic Mass: 472.1634365
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24N2O6/c1-13-12-34-24-15(3)25-19(9-18(13)24)14(2)20(27(33)35-25)10-23(30)29-22(26(31)32)8-16-11-28-21-7-5-4-6-17(16)21/h4-7,9,11-12,22,28H,8,10H2,1-3H3,(H,29,30)(H,31,32)/t22-/m0/s1
• InChIKey: JGIIOIUGXHAUMK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164256873
• PubChem CID: 1806066

CALCULATED PROPERTIES

• Acid pKa: 3.6441545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1544216
• LogD (pH = 7.4): 0.68005013
• Log P: 4.0071673
• Molar Refractivity: 128.3805 cm^3
• Polarizability: 51.162132 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