4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H19N3O5S — CID 81428229

IUPAC4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CC(N)=O)C(C)C
InChIInChI=1S/C12H19N3O5S/c1-6(2)15(5-9(13)16)21(19,20)11-7(3)10(12(17)18)14-8(11)4/h6,14H,5H2,1-4H3,(H2,13,16)(H,17,18)
InChIKeyFMDJBZNTFHVSBJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.21
Rot. Bonds6

About 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81428229) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81428229
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CC(N)=O)C(C)C
InChIInChI=1S/C12H19N3O5S/c1-6(2)15(5-9(13)16)21(19,20)11-7(3)10(12(17)18)14-8(11)4/h6,14H,5H2,1-4H3,(H2,13,16)(H,17,18)
InChIKeyFMDJBZNTFHVSBJ-UHFFFAOYSA-N
XLogP0.21
TPSA133.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81428229) is 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(CC(N)=O)C(C)C.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FMDJBZNTFHVSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-6(2)15(5-9(13)16)21(19,20)11-7(3)10(12(17)18)14-8(11)4/h6,14H,5H2,1-4H3,(H2,13,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81428229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).