2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase ID: 201855
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6/c1-3-4-14(17(22)23)19-16(21)8-7-13-10(2)12-6-5-11(20)9-15(12)25-18(13)24/h5-6,9,14,20H,3-4,7-8H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: MKYUXERGMIJHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC Traditional name: 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164257765
• PubChem CID: 5880233

CALCULATED PROPERTIES

• Acid pKa: 3.582508
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25969565
• LogD (pH = 7.4): -1.3262261
• Log P: 2.174207
• Molar Refractivity: 89.4584 cm^3
• Polarizability: 34.66987 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds