2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid

C12H21N3O4S — CID 79806387

IUPAC2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid
SMILESCCn1cc(S(=O)(=O)NC(CC)(CC)C(=O)O)nc1C
InChIInChI=1S/C12H21N3O4S/c1-5-12(6-2,11(16)17)14-20(18,19)10-8-15(7-3)9(4)13-10/h8,14H,5-7H2,1-4H3,(H,16,17)
InChIKeyPYTLMCJZLCZDGV-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.13
Rot. Bonds7

About 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid

2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 79806387) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid
PubChem CID79806387
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid
SMILESCCn1cc(S(=O)(=O)NC(CC)(CC)C(=O)O)nc1C
InChIInChI=1S/C12H21N3O4S/c1-5-12(6-2,11(16)17)14-20(18,19)10-8-15(7-3)9(4)13-10/h8,14H,5-7H2,1-4H3,(H,16,17)
InChIKeyPYTLMCJZLCZDGV-UHFFFAOYSA-N
XLogP1.13
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76933276
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 107848291
1-ethyl-N-(1-hydroxy-3-methylpentan-3-yl)-2-methylimidazole-4-sulfonamide
CID 106169930
2-ethyl-2-[(1-ethylimidazol-4-yl)sulfonylamino]butanoic acid
CID 79807174
1-ethyl-N-(2-ethyl-2-hydroxybutyl)-2-methylimidazole-4-sulfonamide
CID 65112739
N-but-3-yn-2-yl-1-ethyl-2-methylimidazole-4-sulfonamide
CID 114419083
1-ethyl-N-[(2S)-2-hydroxypropyl]-2-methylimidazole-4-sulfonamide
CID 83030926
1-ethyl-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylimidazole-4-sulfonamide
CID 115875744
1-ethyl-2-methyl-N-[2-(methylamino)ethyl]imidazole-4-sulfonamide
CID 62657789
1-ethyl-N-[1-(hydroxymethyl)cyclobutyl]-2-methylimidazole-4-sulfonamide
CID 104600270
methyl 2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]-3-hydroxypropanoate
CID 62065532
N-[(2R)-1-aminopropan-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
CID 104873356

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid (CID 79806387) is 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid is CCn1cc(S(=O)(=O)NC(CC)(CC)C(=O)O)nc1C.
What is the InChIKey of 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is PYTLMCJZLCZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-5-12(6-2,11(16)17)14-20(18,19)10-8-15(7-3)9(4)13-10/h8,14H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid?
2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-ethyl-2-methylimidazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 79806387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).