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

C13H16N2O4S — CID 43238211

IUPAC2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCC(C)NC(=O)NC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-6-4-3-5-9(10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYYFHMDGBQKDTCC-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.71
Rot. Bonds5

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

2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid (PubChem CID 43238211) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
PubChem CID43238211
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
SMILESCC(C)NC(=O)NC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-6-4-3-5-9(10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKeyYYFHMDGBQKDTCC-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

2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214
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CID 16795753
2-[2-(cyclopropylcarbamoylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43241360
4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43242280
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169841
N-(propan-2-ylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591950
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119430064

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid (CID 43238211) is 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid is CC(C)NC(=O)NC(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
The InChIKey is YYFHMDGBQKDTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(2)14-13(19)15-11(16)7-20-10-6-4-3-5-9(10)12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid?
2-[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 2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 43238211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).