2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C11H19NO5S — CID 60844672

IUPAC2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)10(15)12(6-9(13)14)8-4-5-18(16,17)7-8/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyWTVVBFUBQBJDFR-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.13
Rot. Bonds3

About 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60844672) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60844672
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-11(2,3)10(15)12(6-9(13)14)8-4-5-18(16,17)7-8/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyWTVVBFUBQBJDFR-UHFFFAOYSA-N
XLogP0.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
CID 60843832
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60844672) is 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(C)(C)C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is WTVVBFUBQBJDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-11(2,3)10(15)12(6-9(13)14)8-4-5-18(16,17)7-8/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 277.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60844672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).