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

• ChemBase ID: 201068
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: Cc1c(OC(C(=O)N[C@H](C(=O)O)C)C)ccc2c1oc(=O)cc2CCC
• InChI: InChI=1S/C19H23NO6/c1-5-6-13-9-16(21)26-17-10(2)15(8-7-14(13)17)25-12(4)18(22)20-11(3)19(23)24/h7-9,11-12H,5-6H2,1-4H3,(H,20,22)(H,23,24)/t11-,12?/m0/s1
• InChIKey: WBEYFWVIYMHLEU-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256978
• PubChem CID: 16399777

CALCULATED PROPERTIES

• Acid pKa: 3.382728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73378927
• LogD (pH = 7.4): -0.56934756
• Log P: 2.8378701
• Molar Refractivity: 94.4129 cm^3
• Polarizability: 36.496758 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds