(2S)-3-(1H-indol-3-yl)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 198631
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-14-17-8-10-22(33-3)15(2)24(17)34-26(32)18(14)9-11-23(29)28-21(25(30)31)12-16-13-27-20-7-5-4-6-19(16)20/h4-8,10,13,21,27H,9,11-12H2,1-3H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: JRPNNSNRNQNOMT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254541
• PubChem CID: 1753000

CALCULATED PROPERTIES

• Acid pKa: 3.7335753
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8551412
• LogD (pH = 7.4): 0.329882
• Log P: 3.6215198
• Molar Refractivity: 125.5624 cm^3
• Polarizability: 49.388428 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds