4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid

C12H21N3O4S — CID 107474612

IUPAC4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
SMILESCn1cnc(S(=O)(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-12(2,3)5-9(11(16)17)6-14-20(18,19)10-7-15(4)8-13-10/h7-9,14H,5-6H2,1-4H3,(H,16,17)
InChIKeyCKKNKIJYRFOBDR-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.84
Rot. Bonds6

About 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid

4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid (PubChem CID 107474612) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
PubChem CID107474612
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid
SMILESCn1cnc(S(=O)(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-12(2,3)5-9(11(16)17)6-14-20(18,19)10-7-15(4)8-13-10/h7-9,14H,5-6H2,1-4H3,(H,16,17)
InChIKeyCKKNKIJYRFOBDR-UHFFFAOYSA-N
XLogP0.84
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882
N-(2,3-dihydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 66175851
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
N-(3-hydroxy-2,2-dimethylpropyl)-1-methylimidazole-4-sulfonamide
CID 115362968
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
N-(3-amino-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 62666691
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949
N-[2-(2-hydroxypropylamino)ethyl]-1-methylimidazole-4-sulfonamide
CID 104594021
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
CID 62374971
N-[(2S)-2-cyclopropyl-2-hydroxypropyl]-1-methylimidazole-4-sulfonamide
CID 97355129

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid (CID 107474612) is 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid is Cn1cnc(S(=O)(=O)NCC(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid?
The InChIKey is CKKNKIJYRFOBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-12(2,3)5-9(11(16)17)6-14-20(18,19)10-7-15(4)8-13-10/h7-9,14H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]pentanoic acid is sourced from PubChem (CID 107474612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).