2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C16H14ClF3N2O5S — CID 43860509

IUPAC2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C16H14ClF3N2O5S/c1-7(23)21-10(15(26)27)6-28-12-5-13(24)22(14(12)25)11-3-2-8(17)4-9(11)16(18,19)20/h2-4,10,12H,5-6H2,1H3,(H,21,23)(H,26,27)
InChIKeyGIVVJBFZLZLEKA-UHFFFAOYSA-N
MW438.81 g/mol
LogP2.31
Rot. Bonds6

About 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43860509) has the molecular formula C16H14ClF3N2O5S and a molecular weight of 438.81 g/mol. Its IUPAC name is 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43860509
Molecular FormulaC16H14ClF3N2O5S
Molecular Weight438.81 g/mol
Exact Mass438.03
IUPAC Name2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C16H14ClF3N2O5S/c1-7(23)21-10(15(26)27)6-28-12-5-13(24)22(14(12)25)11-3-2-8(17)4-9(11)16(18,19)20/h2-4,10,12H,5-6H2,1H3,(H,21,23)(H,26,27)
InChIKeyGIVVJBFZLZLEKA-UHFFFAOYSA-N
XLogP2.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.81
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-{[1-(4-Chloro-2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}propanoic acid
CID 2978519
S-{2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}cysteine
CID 3146053
(2R)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-5-chloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 88264577
(2R)-2-amino-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153621
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153622
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153623
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-Amino-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 5223167
N-(4-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazolidin-5-yl]acetamide
CID 18807644
N-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 43099268
2-Acetamido-3-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860501
2-Acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860505

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43860509) is 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)NC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is GIVVJBFZLZLEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O5S/c1-7(23)21-10(15(26)27)6-28-12-5-13(24)22(14(12)25)11-3-2-8(17)4-9(11)16(18,19)20/h2-4,10,12H,5-6H2,1H3,(H,21,23)(H,26,27).
What are the key properties of 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 438.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43860509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).