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

C17H20N2O6S — CID 661740

IUPACmethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)C(N)CSC1CC(=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
InChIKeyXSBGTWOLYHUERP-UHFFFAOYSA-N
MW380.42 g/mol
LogP0.73
Rot. Bonds7

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

methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 661740) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID661740
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Namemethyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)C(N)CSC1CC(=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
InChIKeyXSBGTWOLYHUERP-UHFFFAOYSA-N
XLogP0.73
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
The IUPAC name of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 661740) is methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is XSBGTWOLYHUERP-UHFFFAOYSA-N. 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.
What are the key properties of methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 380.42 g/mol, XLogP of 0.73, 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 is sourced from PubChem (CID 661740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).