2-{[(7-hydroxy-2-oxo-4-propyl-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase ID: 192462
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: c12c(CNC(C(=O)O)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CCC
• InChI: InChI=1S/C16H19NO5/c1-3-4-10-7-14(19)22-15-11(10)5-6-13(18)12(15)8-17-9(2)16(20)21/h5-7,9,17-18H,3-4,8H2,1-2H3,(H,20,21)
• InChIKey: BFBKOIIDFSEFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248372
• PubChem CID: 6035853

CALCULATED PROPERTIES

• Acid pKa: 1.1183164
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22995354
• LogD (pH = 7.4): -1.0332901
• Log P: -0.19948946
• Molar Refractivity: 80.84 cm^3
• Polarizability: 31.260881 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds