1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid

C11H17N3O5S — CID 107496490

IUPAC1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)(C(=O)NCCn1cnc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H17N3O5S/c1-11(2,20(3,18)19)10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyCRGCVVCMKOIQNB-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.48
Rot. Bonds6

About 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496490) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496490
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)(C(=O)NCCn1cnc(C(=O)O)c1)S(C)(=O)=O
InChIInChI=1S/C11H17N3O5S/c1-11(2,20(3,18)19)10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyCRGCVVCMKOIQNB-UHFFFAOYSA-N
XLogP-0.48
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498437
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496490) is 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid is CC(C)(C(=O)NCCn1cnc(C(=O)O)c1)S(C)(=O)=O.
What is the InChIKey of 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is CRGCVVCMKOIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-11(2,20(3,18)19)10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).