1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

C12H18N2O4S — CID 113493694

IUPAC1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9(5-7-19(2)18)13-11(15)8-14-6-3-4-10(14)12(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIGAHUPPUFPBULS-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.46
Rot. Bonds7

About 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 113493694) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID113493694
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(CCS(C)=O)NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-9(5-7-19(2)18)13-11(15)8-14-6-3-4-10(14)12(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyIGAHUPPUFPBULS-UHFFFAOYSA-N
XLogP0.46
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114176556
1-[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]pyrrole-2-carboxylic acid
CID 79324616
1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324084
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324085
1-[2-oxo-2-(1-thiophen-2-ylpropylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325047
1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325278
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323893
1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324918
2-[2-[1-(ethylamino)ethyl]pyrrol-1-yl]-N-pentan-2-ylacetamide
CID 79102365
2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 79322277

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 113493694) is 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is CC(CCS(C)=O)NC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is IGAHUPPUFPBULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(5-7-19(2)18)13-11(15)8-14-6-3-4-10(14)12(16)17/h3-4,6,9H,5,7-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 113493694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).