2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide

C11H18N2O4S — CID 81089343

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)C(N)COC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O4S/c1-3-5-13(11(14)10(12)7-17-2)9-4-6-18(15,16)8-9/h1,9-10H,4-8,12H2,2H3
InChIKeyANNHQPRKBFEOQT-UHFFFAOYSA-N
MW274.34 g/mol
LogP-1.39
Rot. Bonds5

About 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide

2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide (PubChem CID 81089343) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
PubChem CID81089343
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)C(N)COC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O4S/c1-3-5-13(11(14)10(12)7-17-2)9-4-6-18(15,16)8-9/h1,9-10H,4-8,12H2,2H3
InChIKeyANNHQPRKBFEOQT-UHFFFAOYSA-N
XLogP-1.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
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
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
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
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
CID 60939371
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)butanediamide
CID 54870819
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide (CID 81089343) is 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide is C#CCN(C(=O)C(N)COC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide?
The InChIKey is ANNHQPRKBFEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-5-13(11(14)10(12)7-17-2)9-4-6-18(15,16)8-9/h1,9-10H,4-8,12H2,2H3.
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide has a molecular weight of 274.34 g/mol, XLogP of -1.39, 5 rotatable bonds, 1 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)-3-methoxy-N-prop-2-ynylpropanamide is sourced from PubChem (CID 81089343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).