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

• ChemBase ID: 188672
• Molecular Formular: C25H24N2O6
• Molecular Mass: 448.46786
• Monoisotopic Mass: 448.1634365
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H24N2O6/c1-3-15-11-23(28)33-22-12-17(8-9-19(15)22)32-14(2)24(29)27-21(25(30)31)10-16-13-26-20-7-5-4-6-18(16)20/h4-9,11-14,21,26H,3,10H2,1-2H3,(H,27,29)(H,30,31)/t14?,21-/m0/s1
• InChIKey: IGAYEPRLKCNKLH-YNNZGITBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244582
• PubChem CID: 16397162

CALCULATED PROPERTIES

• Acid pKa: 3.5937715
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7336029
• LogD (pH = 7.4): 0.28976452
• Log P: 3.6349685
• Molar Refractivity: 120.4762 cm^3
• Polarizability: 47.62273 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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