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

• ChemBase ID: 196649
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-4-17-13-21(26)31-22-14(2)20(11-10-18(17)22)30-15(3)23(27)25-19(24(28)29)12-16-8-6-5-7-9-16/h5-11,13,15,19H,4,12H2,1-3H3,(H,25,27)(H,28,29)/t15?,19-/m0/s1
• InChIKey: DYMMQMVMCMFSOO-FUBQLUNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252559
• PubChem CID: 16398830

CALCULATED PROPERTIES

• Acid pKa: 3.5758235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1309562
• LogD (pH = 7.4): 0.6983027
• Log P: 4.049628
• Molar Refractivity: 114.4309 cm^3
• Polarizability: 44.207092 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds