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

C11H19NO5S2 — CID 60843832

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
SMILESCC(C)SCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S2/c1-8(2)18-6-10(13)12(5-11(14)15)9-3-4-19(16,17)7-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyQDQLAFUBSZWDST-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.23
Rot. Bonds6

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

2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid (PubChem CID 60843832) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
PubChem CID60843832
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid
SMILESCC(C)SCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S2/c1-8(2)18-6-10(13)12(5-11(14)15)9-3-4-19(16,17)7-9/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyQDQLAFUBSZWDST-UHFFFAOYSA-N
XLogP0.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[(1,1-dioxothiolan-3-yl)-(4-hydroxypiperidine-1-carbonyl)amino]acetic acid
CID 61189620
2-[(1,1-dioxothiolan-3-yl)-(2-methylpyrrolidine-1-carbonyl)amino]acetic acid
CID 61207835
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-2-enoyl)amino]acetic acid
CID 60846246
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[3-(cyclopropylamino)propanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61162405
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60830125
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid (CID 60843832) is 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid is CC(C)SCC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid?
The InChIKey is QDQLAFUBSZWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S2/c1-8(2)18-6-10(13)12(5-11(14)15)9-3-4-19(16,17)7-9/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-ylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 60843832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).