(2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid

• ChemBase ID: 207778
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H28N2O6/c1-4-7-17-13-24(30)35-23-11-15(2)10-22(25(17)23)34-16(3)26(31)29-21(27(32)33)12-18-14-28-20-9-6-5-8-19(18)20/h5-6,8-11,13-14,16,21,28H,4,7,12H2,1-3H3,(H,29,31)(H,32,33)/t16?,21-/m0/s1
• InChIKey: UXDBKJTVCMQOBS-MRNPHLECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}propanoic acid

Database IDs

• PubChem SID: 164263688
• PubChem CID: 16401925

CALCULATED PROPERTIES

• Acid pKa: 3.4981136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5994704
• LogD (pH = 7.4): 1.2170099
• Log P: 4.5929585
• Molar Refractivity: 130.1184 cm^3
• Polarizability: 51.22772 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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