ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate

C15H17FN2O4S — CID 700320

IUPACethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](N)CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12+/m1/s1
InChIKeyYWBAIGPKLVDRPY-NEPJUHHUSA-N
MW340.38 g/mol
LogP1.08
Rot. Bonds6

About ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate

ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (PubChem CID 700320) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
PubChem CID700320
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Nameethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](N)CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12+/m1/s1
InChIKeyYWBAIGPKLVDRPY-NEPJUHHUSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
(3R)-3-ethylsulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 92639985
[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
CID 7190203
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
(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 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (CID 700320) is ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is CCOC(=O)[C@H](N)CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The InChIKey is YWBAIGPKLVDRPY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate has a molecular weight of 340.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 700320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).