2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride

C16H18ClF3N2O4S — CID 126467821

IUPAC2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride
SMILESCC(C)(SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(N)C(=O)O.Cl
InChIInChI=1S/C16H17F3N2O4S.ClH/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19;/h3-6,10,12H,7,20H2,1-2H3,(H,24,25);1H
InChIKeyBUGUQWBXKFPJLQ-UHFFFAOYSA-N
MW426.84 g/mol
LogP2.68
Rot. Bonds5

About 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride

2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride (PubChem CID 126467821) has the molecular formula C16H18ClF3N2O4S and a molecular weight of 426.84 g/mol. Its IUPAC name is 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride
PubChem CID126467821
Molecular FormulaC16H18ClF3N2O4S
Molecular Weight426.84 g/mol
Exact Mass426.06
IUPAC Name2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride
SMILESCC(C)(SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(N)C(=O)O.Cl
InChIInChI=1S/C16H17F3N2O4S.ClH/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19;/h3-6,10,12H,7,20H2,1-2H3,(H,24,25);1H
InChIKeyBUGUQWBXKFPJLQ-UHFFFAOYSA-N
XLogP2.68
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride (CID 126467821) is 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride is CC(C)(SC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)C(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride?
The InChIKey is BUGUQWBXKFPJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S.ClH/c1-15(2,12(20)14(24)25)26-10-7-11(22)21(13(10)23)9-5-3-4-8(6-9)16(17,18)19;/h3-6,10,12H,7,20H2,1-2H3,(H,24,25);1H.
What are the key properties of 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride?
2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride has a molecular weight of 426.84 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 126467821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).