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

• ChemBase ID: 191697
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H26N2O6/c1-3-6-16-12-24(29)34-23-13-18(9-10-20(16)23)33-15(2)25(30)28-22(26(31)32)11-17-14-27-21-8-5-4-7-19(17)21/h4-5,7-10,12-15,22,27H,3,6,11H2,1-2H3,(H,28,30)(H,31,32)/t15?,22-/m0/s1
• InChIKey: HGIFSZXSOSGFMZ-CEISFSOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247607
• PubChem CID: 16397712

CALCULATED PROPERTIES

• Acid pKa: 3.5936868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1780899
• LogD (pH = 7.4): 0.73430395
• Log P: 4.0795374
• Molar Refractivity: 125.0772 cm^3
• Polarizability: 49.462185 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds