(2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

• ChemBase ID: 198835
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-4-8-18-14-22(27)32-23-15(2)21(12-11-19(18)23)31-16(3)24(28)26-20(25(29)30)13-17-9-6-5-7-10-17/h5-7,9-12,14,16,20H,4,8,13H2,1-3H3,(H,26,28)(H,29,30)/t16?,20-/m0/s1
• InChIKey: LRKOUHQRTLNNGO-FZCLLLDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254745
• PubChem CID: 16399267

CALCULATED PROPERTIES

• Acid pKa: 3.5757337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.575438
• LogD (pH = 7.4): 1.1428411
• Log P: 4.4941964
• Molar Refractivity: 119.0319 cm^3
• Polarizability: 46.04397 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds