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

• ChemBase ID: 199508
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H30N2O6/c1-4-5-8-18-14-25(31)36-26-16(2)24(12-11-21(18)26)35-17(3)27(32)30-23(28(33)34)13-19-15-29-22-10-7-6-9-20(19)22/h6-7,9-12,14-15,17,23,29H,4-5,8,13H2,1-3H3,(H,30,32)(H,33,34)/t17?,23-/m0/s1
• InChIKey: MYVZFRIIUFAZIR-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255418
• PubChem CID: 16399413

CALCULATED PROPERTIES

• Acid pKa: 3.679841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2192464
• LogD (pH = 7.4): 1.7240435
• Log P: 5.037527
• Molar Refractivity: 134.7194 cm^3
• Polarizability: 53.06789 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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