2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid

C9H13N3O6S — CID 82786144

IUPAC2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)c1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-10-5-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15)
InChIKeyVDDWQVZIFAPBEY-UHFFFAOYSA-N
MW291.29 g/mol
LogP-0.91
Rot. Bonds7

About 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid

2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 82786144) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID82786144
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NS(=O)(=O)c1cnc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-10-5-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15)
InChIKeyVDDWQVZIFAPBEY-UHFFFAOYSA-N
XLogP-0.91
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5-methoxy-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-5-oxopentanoic acid
CID 104936066
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 114005092
5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82780936
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
N-(3-oxopentan-2-yl)-1H-imidazole-5-sulfonamide
CID 64994110
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936097
N'-hydroxy-2-(1H-imidazol-5-ylsulfonylamino)pentanimidamide
CID 77021293
(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935690

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid (CID 82786144) is 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NS(=O)(=O)c1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is VDDWQVZIFAPBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-10-5-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15).
What are the key properties of 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid?
2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 291.29 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).