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

C10H18N2O4S — CID 43237344

IUPAC2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(8(14)15)17-5-7(13)11-9(16)12-10(2,3)4/h6H,5H2,1-4H3,(H,14,15)(H2,11,12,13,16)
InChIKeyGHRQQKAEPYWROK-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.82
Rot. Bonds4

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

2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237344) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237344
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-6(8(14)15)17-5-7(13)11-9(16)12-10(2,3)4/h6H,5H2,1-4H3,(H,14,15)(H2,11,12,13,16)
InChIKeyGHRQQKAEPYWROK-UHFFFAOYSA-N
XLogP0.82
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43237537
(2R)-2-[2-(tert-butylcarbamoylamino)-2-oxoethoxy]propanoic acid
CID 104875381
2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091358
N-(tert-butylcarbamoyl)-2-hydroxyacetamide
CID 43558926
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
CID 24704964
CID 161199822
CID 161199822
2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
CID 19096863
2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylpropanoic acid
CID 43237479
N-(tert-butylcarbamoyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 5223865
N-(tert-butylcarbamoyl)-2-(3-hydroxyphenyl)sulfanylacetamide
CID 104590387
2-[2-(3,5-difluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43241622
4-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79561719

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43237344) is 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is GHRQQKAEPYWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-6(8(14)15)17-5-7(13)11-9(16)12-10(2,3)4/h6H,5H2,1-4H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.82, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).