2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide

C13H22N2O3S — CID 79814903

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)C(N)(CC)CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-4-8-15(11-7-9-19(17,18)10-11)12(16)13(14,5-2)6-3/h1,11H,5-10,14H2,2-3H3
InChIKeyXFDCVEVEQXWGDP-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.15
Rot. Bonds5

About 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide

2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide (PubChem CID 79814903) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
PubChem CID79814903
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)C(N)(CC)CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O3S/c1-4-8-15(11-7-9-19(17,18)10-11)12(16)13(14,5-2)6-3/h1,11H,5-10,14H2,2-3H3
InChIKeyXFDCVEVEQXWGDP-UHFFFAOYSA-N
XLogP0.15
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide (CID 79814903) is 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide is C#CCN(C(=O)C(N)(CC)CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide?
The InChIKey is XFDCVEVEQXWGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-8-15(11-7-9-19(17,18)10-11)12(16)13(14,5-2)6-3/h1,11H,5-10,14H2,2-3H3.
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide has a molecular weight of 286.40 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 79814903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).