(2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 200984
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-13-14(2)26(32)34-23-15(3)22(10-9-18(13)23)33-16(4)24(29)28-21(25(30)31)11-17-12-27-20-8-6-5-7-19(17)20/h5-10,12,16,21,27H,11H2,1-4H3,(H,28,29)(H,30,31)/t16?,21-/m0/s1
• InChIKey: LDJHQNUGYVSZMZ-MRNPHLECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164256894
• PubChem CID: 16399758

CALCULATED PROPERTIES

• Acid pKa: 3.6791184
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.280393
• LogD (pH = 7.4): 0.78560513
• Log P: 4.099372
• Molar Refractivity: 125.2735 cm^3
• Polarizability: 49.387756 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds