3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide

C16H27N3O5S — CID 126672402

IUPAC3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
SMILESCCOC(C)(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C16H27N3O5S/c1-4-24-16(2,3)6-7-18-13(21)5-8-19-14(22)9-11(15(19)23)25-10-12(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyXPABKLGKNMEUCW-UHFFFAOYSA-N
MW373.48 g/mol
LogP0.04
Rot. Bonds11

About 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide

3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide (PubChem CID 126672402) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
PubChem CID126672402
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
SMILESCCOC(C)(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O
InChIInChI=1S/C16H27N3O5S/c1-4-24-16(2,3)6-7-18-13(21)5-8-19-14(22)9-11(15(19)23)25-10-12(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,21)
InChIKeyXPABKLGKNMEUCW-UHFFFAOYSA-N
XLogP0.04
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethoxy)-3-methylbutyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 130471010
N-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethyl]-4-ethoxy-4-methylpentanamide
CID 137465708
3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[3-methyl-3-(3,3,4-trimethylpentoxy)butyl]propanamide
CID 170010835
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]propanamide
CID 167062986
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-2-[[4-methyl-4-(methylsulfanylmethoxy)pentanoyl]amino]hexanamide
CID 144543533
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid
CID 121371623
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide?
The IUPAC name of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide (CID 126672402) is 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide.
What is the SMILES notation for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide?
The canonical SMILES for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide is CCOC(C)(C)CCNC(=O)CCN1C(=O)CC(SCC(N)=O)C1=O.
What is the InChIKey of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide?
The InChIKey is XPABKLGKNMEUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-4-24-16(2,3)6-7-18-13(21)5-8-19-14(22)9-11(15(19)23)25-10-12(17)20/h11H,4-10H2,1-3H3,(H2,17,20)(H,18,21).
What are the key properties of 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide?
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide has a molecular weight of 373.48 g/mol, XLogP of 0.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide is sourced from PubChem (CID 126672402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).