2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid

C9H16N2O4S — CID 43237537

IUPAC2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-9(2,3)11-8(15)10-6(12)4-16-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyONZKWVKJXUMVRA-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.43
Rot. Bonds4

About 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 43237537) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID43237537
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)(C)NC(=O)NC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-9(2,3)11-8(15)10-6(12)4-16-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H2,10,11,12,15)
InChIKeyONZKWVKJXUMVRA-UHFFFAOYSA-N
XLogP0.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43091420
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237344
N-(tert-butylcarbamoyl)-2-hydroxyacetamide
CID 43558926
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-[[2-(tert-butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79810348
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
2-[2-(ethoxyamino)-2-oxoethyl]sulfanylacetic acid
CID 104570033
2-[1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 61071713
[2-(tert-butylcarbamoylamino)-2-oxoethyl] acetate
CID 2108654
N-(tert-butylcarbamoyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 5223865
N-(tert-butylcarbamoyl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid (CID 43237537) is 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid is CC(C)(C)NC(=O)NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ONZKWVKJXUMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-9(2,3)11-8(15)10-6(12)4-16-5-7(13)14/h4-5H2,1-3H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 248.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43237537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).