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

• ChemBase ID: 202160
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H28N2O6/c1-3-4-7-17-13-25(30)35-24-14-19(10-11-21(17)24)34-16(2)26(31)29-23(27(32)33)12-18-15-28-22-9-6-5-8-20(18)22/h5-6,8-11,13-16,23,28H,3-4,7,12H2,1-2H3,(H,29,31)(H,32,33)/t16?,23-/m0/s1
• InChIKey: CDZRYNQLEUMRFT-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258070
• PubChem CID: 16400007

CALCULATED PROPERTIES

• Log P: 4.524106
• Molar Refractivity: 129.6782 cm^3
• Polarizability: 51.302135 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.5936837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6226556
• LogD (pH = 7.4): 1.1788715

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds