2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid

C16H15F3N2O5S — CID 43860505

IUPAC2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(=O)O
InChIInChI=1S/C16H15F3N2O5S/c1-8(22)20-11(15(25)26)7-27-12-6-13(23)21(14(12)24)10-4-2-3-9(5-10)16(17,18)19/h2-5,11-12H,6-7H2,1H3,(H,20,22)(H,25,26)
InChIKeyDKJTYBTWNIXCTD-UHFFFAOYSA-N
MW404.37 g/mol
LogP1.66
Rot. Bonds6

About 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid

2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43860505) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43860505
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC Name2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(=O)O
InChIInChI=1S/C16H15F3N2O5S/c1-8(22)20-11(15(25)26)7-27-12-6-13(23)21(14(12)24)10-4-2-3-9(5-10)16(17,18)19/h2-5,11-12H,6-7H2,1H3,(H,20,22)(H,25,26)
InChIKeyDKJTYBTWNIXCTD-UHFFFAOYSA-N
XLogP1.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 51.66
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

SA-6541
CID 9906720
Acetyl trifluoromethylphenyl valylglycine, dl-
CID 10269877
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 664601
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454
(R)-3-(4-(diethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581627
S-[(6S)-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]-7-[3-(trifluoromethyl)anilino]heptyl] ethanethioate
CID 71538473
{5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2771084
(R)-3-(4-(dimethylamino)benzylthio)-2-((R)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9950607
(2R)-3-(4-(dimethylamino)benzylthio)-2-(3-mercaptobutanamido)propanoic acid
CID 44581492
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic Acid
CID 3901348
(R)-3-(3-(dimethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581451
(S)-3-(4-(dimethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581452

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid (CID 43860505) is 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)NC(CSC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is DKJTYBTWNIXCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5S/c1-8(22)20-11(15(25)26)7-27-12-6-13(23)21(14(12)24)10-4-2-3-9(5-10)16(17,18)19/h2-5,11-12H,6-7H2,1H3,(H,20,22)(H,25,26).
What are the key properties of 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid?
2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 404.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43860505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).