4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid

C13H16N2O4S — CID 43242280

IUPAC4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCC(C)NC(=O)NC(=O)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-5-3-9(4-6-10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyXUUGROCFXLGJFH-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.71
Rot. Bonds5

About 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid

4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid (PubChem CID 43242280) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
PubChem CID43242280
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCC(C)NC(=O)NC(=O)CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-5-3-9(4-6-10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyXUUGROCFXLGJFH-UHFFFAOYSA-N
XLogP1.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-oxo-2-(pentan-3-ylamino)ethyl]sulfanylbenzoic acid
CID 60709345
2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238211
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 43302053
N-[[(2S)-butan-2-yl]carbamoyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7816591
2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 8707507
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid (CID 43242280) is 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid is CC(C)NC(=O)NC(=O)CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is XUUGROCFXLGJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-5-3-9(4-6-10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).