4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid

C13H23N3O4S — CID 122068700

IUPAC4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid
SMILESCC(C)c1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C
InChIInChI=1S/C13H23N3O4S/c1-9(2)12-14-10(8-16(12)5)21(19,20)15-13(3,4)7-6-11(17)18/h8-9,15H,6-7H2,1-5H3,(H,17,18)
InChIKeyMNNOHCIEWUABJQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.47
Rot. Bonds7

About 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid

4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid (PubChem CID 122068700) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid
PubChem CID122068700
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid
SMILESCC(C)c1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C
InChIInChI=1S/C13H23N3O4S/c1-9(2)12-14-10(8-16(12)5)21(19,20)15-13(3,4)7-6-11(17)18/h8-9,15H,6-7H2,1-5H3,(H,17,18)
InChIKeyMNNOHCIEWUABJQ-UHFFFAOYSA-N
XLogP1.47
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylpentanoic acid
CID 55030430
(2R)-2-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]-2-phenylacetic acid
CID 122069499
1-methyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 121176610
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 55030383
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122252856
4-(furan-3-ylsulfonylamino)-4-methylpentanoic acid
CID 122068780
N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122356419
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 121179202
4-[(2,6-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 62044183
N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 166351100
N-[(2S)-1-(1-benzofuran-2-yl)propan-2-yl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 124760277
4-[(5-bromo-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 62043738

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid (CID 122068700) is 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid is CC(C)c1nc(S(=O)(=O)NC(C)(C)CCC(=O)O)cn1C.
What is the InChIKey of 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid?
The InChIKey is MNNOHCIEWUABJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-9(2)12-14-10(8-16(12)5)21(19,20)15-13(3,4)7-6-11(17)18/h8-9,15H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid?
4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid has a molecular weight of 317.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 122068700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).