methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate

C12H21NO5S — CID 43839665

IUPACmethyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)CC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)6-11(14)13(7-12(15)18-3)10-4-5-19(16,17)8-10/h9-10H,4-8H2,1-3H3
InChIKeyXWNKVJIBARDGNA-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.22
Rot. Bonds5

About methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate

methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate (PubChem CID 43839665) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
PubChem CID43839665
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)CC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-9(2)6-11(14)13(7-12(15)18-3)10-4-5-19(16,17)8-10/h9-10H,4-8H2,1-3H3
InChIKeyXWNKVJIBARDGNA-UHFFFAOYSA-N
XLogP0.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate with MolForge

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Related Compounds

methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
CID 61192801
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate?
The IUPAC name of methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate (CID 43839665) is methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate?
The canonical SMILES for methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate is COC(=O)CN(C(=O)CC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate?
The InChIKey is XWNKVJIBARDGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9(2)6-11(14)13(7-12(15)18-3)10-4-5-19(16,17)8-10/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate?
methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate has a molecular weight of 291.37 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate is sourced from PubChem (CID 43839665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).