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

• ChemBase ID: 197694
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H26N2O6/c1-4-16-12-23(29)34-24-14(2)22(10-9-19(16)24)33-15(3)25(30)28-21(26(31)32)11-17-13-27-20-8-6-5-7-18(17)20/h5-10,12-13,15,21,27H,4,11H2,1-3H3,(H,28,30)(H,31,32)/t15?,21-/m0/s1
• InChIKey: BJAVXQJZSFDMRW-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253604
• PubChem CID: 16399020

CALCULATED PROPERTIES

• Acid pKa: 3.6799252
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3301904
• LogD (pH = 7.4): 0.8349392
• Log P: 4.14839
• Molar Refractivity: 125.5174 cm^3
• Polarizability: 49.38788 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds