[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium

C17H21N2O6S+ — CID 7190203

IUPAC[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C17H20N2O6S/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/p+1/t12-,13-/m1/s1
InChIKeyXSBGTWOLYHUERP-CHWSQXEVSA-O
MW381.43 g/mol
LogP0.01
Rot. Bonds7

About [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium

[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium (PubChem CID 7190203) has the molecular formula C17H21N2O6S+ and a molecular weight of 381.43 g/mol. Its IUPAC name is [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
PubChem CID7190203
Molecular FormulaC17H21N2O6S+
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Name[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium
SMILESCCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C17H20N2O6S/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/p+1/t12-,13-/m1/s1
InChIKeyXSBGTWOLYHUERP-CHWSQXEVSA-O
XLogP0.01
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 700320
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
CID 17385750
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18865204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium (CID 7190203) is [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium is CCOC(=O)[C@H]([NH3+])CS[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium?
The InChIKey is XSBGTWOLYHUERP-CHWSQXEVSA-O. The full InChI is InChI=1S/C17H20N2O6S/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/p+1/t12-,13-/m1/s1.
What are the key properties of [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium?
[(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium has a molecular weight of 381.43 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-3-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 7190203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).