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

C13H13FN2O4S — CID 4528077

IUPAC2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C13H13FN2O4S/c14-7-1-3-8(4-2-7)16-11(17)5-10(12(16)18)21-6-9(15)13(19)20/h1-4,9-10H,5-6,15H2,(H,19,20)
InChIKeyYCCBGHMBQCJRCB-UHFFFAOYSA-N
MW312.32 g/mol
LogP0.60
Rot. Bonds5

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

2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 4528077) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID4528077
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESNC(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O
InChIInChI=1S/C13H13FN2O4S/c14-7-1-3-8(4-2-7)16-11(17)5-10(12(16)18)21-6-9(15)13(19)20/h1-4,9-10H,5-6,15H2,(H,19,20)
InChIKeyYCCBGHMBQCJRCB-UHFFFAOYSA-N
XLogP0.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.60
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

(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 700320
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
(3R)-3-ethylsulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 92639985
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
CID 17385750
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 4528077) is 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is NC(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is YCCBGHMBQCJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-7-1-3-8(4-2-7)16-11(17)5-10(12(16)18)21-6-9(15)13(19)20/h1-4,9-10H,5-6,15H2,(H,19,20).
What are the key properties of 2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 312.32 g/mol, XLogP of 0.60, 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-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 4528077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).