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

C15H17ClN2O4S — CID 1239115

IUPACethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](N)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-4-9(16)6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12-/m1/s1
InChIKeyGCTWDCWOQMXUTP-VXGBXAGGSA-N
MW356.83 g/mol
LogP1.60
Rot. Bonds6

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

ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (PubChem CID 1239115) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
PubChem CID1239115
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Nameethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](N)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-4-9(16)6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12-/m1/s1
InChIKeyGCTWDCWOQMXUTP-VXGBXAGGSA-N
XLogP1.60
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.60
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 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
CID 17385750
ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 700320
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
(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
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
N-(4-chlorophenyl)-2-[(3S)-1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1109118
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate (CID 1239115) is ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is CCOC(=O)[C@H](N)CS[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
The InChIKey is GCTWDCWOQMXUTP-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-4-9(16)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-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate?
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate has a molecular weight of 356.83 g/mol, XLogP of 1.60, 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-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 1239115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).