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

• ChemBase ID: 199723
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-8-9-18-13(2)17-11-10-16(12-19(17)29-22(18)27)28-15(4)20(24)23-14(3)21(25)26/h10-12,14-15H,5-9H2,1-4H3,(H,23,24)(H,25,26)/t14-,15?/m0/s1
• InChIKey: XIYMXSVLSYROPW-MLCCFXAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255633
• PubChem CID: 16399466

CALCULATED PROPERTIES

• Acid pKa: 3.237997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.812181
• LogD (pH = 7.4): 0.61519
• Log P: 4.053705
• Molar Refractivity: 107.5318 cm^3
• Polarizability: 42.068317 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds