2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide

C10H19N3O4S — CID 60939371

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
SMILESCCN(C(=O)C(N)CC(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O4S/c1-2-13(7-3-4-18(16,17)6-7)10(15)8(11)5-9(12)14/h7-8H,2-6,11H2,1H3,(H2,12,14)
InChIKeyJNMMQGGXUXRWKU-UHFFFAOYSA-N
MW277.35 g/mol
LogP-1.78
Rot. Bonds5

About 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide

2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide (PubChem CID 60939371) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
PubChem CID60939371
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
SMILESCCN(C(=O)C(N)CC(N)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19N3O4S/c1-2-13(7-3-4-18(16,17)6-7)10(15)8(11)5-9(12)14/h7-8H,2-6,11H2,1H3,(H2,12,14)
InChIKeyJNMMQGGXUXRWKU-UHFFFAOYSA-N
XLogP-1.78
TPSA123.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)butanediamide
CID 54870819
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 82040848
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
2-[cyclopentyl-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl]amino]acetamide
CID 94453620

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide (CID 60939371) is 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide is CCN(C(=O)C(N)CC(N)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide?
The InChIKey is JNMMQGGXUXRWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-2-13(7-3-4-18(16,17)6-7)10(15)8(11)5-9(12)14/h7-8H,2-6,11H2,1H3,(H2,12,14).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide has a molecular weight of 277.35 g/mol, XLogP of -1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide is sourced from PubChem (CID 60939371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).