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

• ChemBase ID: 199933
• Molecular Formular: C30H34N2O6
• Molecular Mass: 518.60076
• Monoisotopic Mass: 518.24168682
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H34N2O6/c1-4-5-6-7-10-22-18(2)21-13-14-26(19(3)28(21)38-30(22)36)37-17-27(33)32-25(29(34)35)15-20-16-31-24-12-9-8-11-23(20)24/h8-9,11-14,16,25,31H,4-7,10,15,17H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: MWUYNTRLFDPBHE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255843
• PubChem CID: 16399515

CALCULATED PROPERTIES

• Acid pKa: 3.6274111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.884543
• LogD (pH = 7.4): 2.4201734
• Log P: 5.753451
• Molar Refractivity: 143.7846 cm^3
• Polarizability: 56.749542 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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