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

• ChemBase ID: 200848
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-7-14-10-17(22)27-18-11(2)16(9-8-15(14)18)26-13(4)19(23)21-12(3)20(24)25/h8-10,12-13H,5-7H2,1-4H3,(H,21,23)(H,24,25)/t12-,13?/m0/s1
• InChIKey: VGTIGKWWIQGPNY-UEWDXFNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256758
• PubChem CID: 16399729

CALCULATED PROPERTIES

• Acid pKa: 3.3827238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1783539
• LogD (pH = 7.4): -0.124779895
• Log P: 3.282439
• Molar Refractivity: 99.0139 cm^3
• Polarizability: 38.328587 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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