4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid

C17H20FNO7 — CID 72516187

IUPAC4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)CON(Cc1ccc(F)cc1)C(=O)C=C(O)C(=O)O
InChIInChI=1S/C17H20FNO7/c1-17(2,3)26-15(22)10-25-19(14(21)8-13(20)16(23)24)9-11-4-6-12(18)7-5-11/h4-8,20H,9-10H2,1-3H3,(H,23,24)
InChIKeyCGBZRIDHBXJWOX-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.95
Rot. Bonds7

About 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid

4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 72516187) has the molecular formula C17H20FNO7 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID72516187
Molecular FormulaC17H20FNO7
Molecular Weight369.35 g/mol
Exact Mass369.12
IUPAC Name4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)CON(Cc1ccc(F)cc1)C(=O)C=C(O)C(=O)O
InChIInChI=1S/C17H20FNO7/c1-17(2,3)26-15(22)10-25-19(14(21)8-13(20)16(23)24)9-11-4-6-12(18)7-5-11/h4-8,20H,9-10H2,1-3H3,(H,23,24)
InChIKeyCGBZRIDHBXJWOX-UHFFFAOYSA-N
XLogP1.95
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 72516187) is 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)CON(Cc1ccc(F)cc1)C(=O)C=C(O)C(=O)O.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is CGBZRIDHBXJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO7/c1-17(2,3)26-15(22)10-25-19(14(21)8-13(20)16(23)24)9-11-4-6-12(18)7-5-11/h4-8,20H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid?
4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 369.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 72516187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).