methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride

C17H21ClN2O6S — CID 17385752

IUPACmethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
SMILESCCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.Cl
InChIInChI=1S/C17H20N2O6S.ClH/c1-3-25-17(23)12(18)9-26-13-8-14(20)19(15(13)21)11-6-4-10(5-7-11)16(22)24-2;/h4-7,12-13H,3,8-9,18H2,1-2H3;1H
InChIKeyHIIIZGRUNRBPRN-UHFFFAOYSA-N
MW416.88 g/mol
LogP1.15
Rot. Bonds7

About methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride

methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride (PubChem CID 17385752) has the molecular formula C17H21ClN2O6S and a molecular weight of 416.88 g/mol. Its IUPAC name is methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
PubChem CID17385752
Molecular FormulaC17H21ClN2O6S
Molecular Weight416.88 g/mol
Exact Mass416.08
IUPAC Namemethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
SMILESCCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.Cl
InChIInChI=1S/C17H20N2O6S.ClH/c1-3-25-17(23)12(18)9-26-13-8-14(20)19(15(13)21)11-6-4-10(5-7-11)16(22)24-2;/h4-7,12-13H,3,8-9,18H2,1-2H3;1H
InChIKeyHIIIZGRUNRBPRN-UHFFFAOYSA-N
XLogP1.15
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride with MolForge

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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
[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
CID 7190203
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-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
CID 126467892
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(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
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride (CID 17385752) is methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride is CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.Cl.
What is the InChIKey of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride?
The InChIKey is HIIIZGRUNRBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S.ClH/c1-3-25-17(23)12(18)9-26-13-8-14(20)19(15(13)21)11-6-4-10(5-7-11)16(22)24-2;/h4-7,12-13H,3,8-9,18H2,1-2H3;1H.
What are the key properties of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride?
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride has a molecular weight of 416.88 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride is sourced from PubChem (CID 17385752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).