2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid

C16H21FN2O5S — CID 122109770

IUPAC2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid
SMILESCC(C)C(C(=O)Nc1ccc(CC(=O)O)c(F)c1)N1CCCS1(=O)=O
InChIInChI=1S/C16H21FN2O5S/c1-10(2)15(19-6-3-7-25(19,23)24)16(22)18-12-5-4-11(8-14(20)21)13(17)9-12/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLXWCAHVGKZPUJC-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.45
Rot. Bonds6

About 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid

2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid (PubChem CID 122109770) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid
PubChem CID122109770
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid
SMILESCC(C)C(C(=O)Nc1ccc(CC(=O)O)c(F)c1)N1CCCS1(=O)=O
InChIInChI=1S/C16H21FN2O5S/c1-10(2)15(19-6-3-7-25(19,23)24)16(22)18-12-5-4-11(8-14(20)21)13(17)9-12/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLXWCAHVGKZPUJC-UHFFFAOYSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-fluorophenyl]acetic acid
CID 122109803
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methyl-N-(5-methyl-3-pyridinyl)butanamide
CID 146085800
2-[4-[(3-cyclopentyl-2-methylpropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109861
2-[2-fluoro-4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]phenyl]acetic acid
CID 122109856
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787
5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119127765
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
2-[2-fluoro-4-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]phenyl]acetic acid
CID 122110170
2-[4-[(1-ethylcyclopropanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid (CID 122109770) is 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid is CC(C)C(C(=O)Nc1ccc(CC(=O)O)c(F)c1)N1CCCS1(=O)=O.
What is the InChIKey of 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid?
The InChIKey is LXWCAHVGKZPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-10(2)15(19-6-3-7-25(19,23)24)16(22)18-12-5-4-11(8-14(20)21)13(17)9-12/h4-5,9-10,15H,3,6-8H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid?
2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutanoyl]amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).