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

• ChemBase ID: 202830
• Molecular Formular: C18H21NO7S
• Molecular Mass: 395.42684
• Monoisotopic Mass: 395.10387302
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(C(=O)O)CCS(=O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCS(=O)C)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: DWPUIEYFTQKIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258740
• PubChem CID: 6293147

CALCULATED PROPERTIES

• Acid pKa: 3.2675583
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7328608
• LogD (pH = 7.4): -4.1010847
• Log P: -0.5169336
• Molar Refractivity: 99.1788 cm^3
• Polarizability: 38.34082 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds