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

C11H20N2O5S — CID 60830125

IUPAC2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)12-10(16)13(6-9(14)15)8-4-5-19(17,18)7-8/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyOUNRHUAUHWKKLM-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.07
Rot. Bonds3

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

2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60830125) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60830125
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-11(2,3)12-10(16)13(6-9(14)15)8-4-5-19(17,18)7-8/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyOUNRHUAUHWKKLM-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2-methylbutan-2-ylcarbamoyl)amino]acetic acid
CID 61187496
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(3-amino-2,2,3-trimethylbutanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65269730
2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
CID 61192801
2-[(1,1-dioxothiolan-3-yl)-(2-propan-2-yloxyethylcarbamoyl)amino]acetic acid
CID 104763782
2-[2-aminopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61161627
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
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-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[2-acetamidopropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60845215
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61198992

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60830125) is 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC(C)(C)NC(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is OUNRHUAUHWKKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-11(2,3)12-10(16)13(6-9(14)15)8-4-5-19(17,18)7-8/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylcarbamoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60830125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).