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

C14H12ClF3N2O4S — CID 43860508

IUPAC2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H12ClF3N2O4S/c15-6-1-2-9(7(3-6)14(16,17)18)20-11(21)4-10(12(20)22)25-5-8(19)13(23)24/h1-3,8,10H,4-5,19H2,(H,23,24)
InChIKeyWVCGULRWOPXTLN-UHFFFAOYSA-N
MW396.77 g/mol
LogP2.14
Rot. Bonds5

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

2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43860508) has the molecular formula C14H12ClF3N2O4S and a molecular weight of 396.77 g/mol. Its IUPAC name is 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43860508
Molecular FormulaC14H12ClF3N2O4S
Molecular Weight396.77 g/mol
Exact Mass396.02
IUPAC Name2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O
InChIInChI=1S/C14H12ClF3N2O4S/c15-6-1-2-9(7(3-6)14(16,17)18)20-11(21)4-10(12(20)22)25-5-8(19)13(23)24/h1-3,8,10H,4-5,19H2,(H,23,24)
InChIKeyWVCGULRWOPXTLN-UHFFFAOYSA-N
XLogP2.14
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 52.14
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
2-({2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl}sulfanyl)acetic acid
CID 1476065
S-{2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}cysteine
CID 3146053
2-Amino-3-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid;hydrochloride
CID 126467821
(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
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153626
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153627
(2R)-2-amino-3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153629
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-3-methylbutanoic acid
CID 1153630

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43860508) is 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is NC(CSC1CC(=O)N(c2ccc(Cl)cc2C(F)(F)F)C1=O)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is WVCGULRWOPXTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4S/c15-6-1-2-9(7(3-6)14(16,17)18)20-11(21)4-10(12(20)22)25-5-8(19)13(23)24/h1-3,8,10H,4-5,19H2,(H,23,24).
What are the key properties of 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 396.77 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[4-chloro-2-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43860508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).