1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate

C20H37N3O5S — CID 172961212

IUPAC1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate
SMILESCC(C)/C(N)=N\O.CC(C)C(=O)CN.Cc1ccc(S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C11H16O3S.C5H11NO.C4H10N2O/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11;1-4(2)5(7)3-6;1-3(2)4(5)6-7/h4-7,9H,8H2,1-3H3;4H,3,6H2,1-2H3;3,7H,1-2H3,(H2,5,6)
InChIKeyFZQLHTVLYDXQPT-UHFFFAOYSA-N
MW431.60 g/mol
LogP2.92
Rot. Bonds7

About 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate

1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate (PubChem CID 172961212) has the molecular formula C20H37N3O5S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate
PubChem CID172961212
Molecular FormulaC20H37N3O5S
Molecular Weight431.60 g/mol
Exact Mass431.25
IUPAC Name1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate
SMILESCC(C)/C(N)=N\O.CC(C)C(=O)CN.Cc1ccc(S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C11H16O3S.C5H11NO.C4H10N2O/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11;1-4(2)5(7)3-6;1-3(2)4(5)6-7/h4-7,9H,8H2,1-3H3;4H,3,6H2,1-2H3;3,7H,1-2H3,(H2,5,6)
InChIKeyFZQLHTVLYDXQPT-UHFFFAOYSA-N
XLogP2.92
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[acetyloxy-[4-(2-methylpropoxysulfonyl)phenyl]-λ3-iodanyl] acetate
CID 101450865
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
2-methylpropyl 3,5-dimethylbenzenesulfonate
CID 139720098

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate (CID 172961212) is 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate is CC(C)/C(N)=N\O.CC(C)C(=O)CN.Cc1ccc(S(=O)(=O)OCC(C)C)cc1.
What is the InChIKey of 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate?
The InChIKey is FZQLHTVLYDXQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S.C5H11NO.C4H10N2O/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11;1-4(2)5(7)3-6;1-3(2)4(5)6-7/h4-7,9H,8H2,1-3H3;4H,3,6H2,1-2H3;3,7H,1-2H3,(H2,5,6).
What are the key properties of 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate?
1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate has a molecular weight of 431.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylbutan-2-one;N'-hydroxy-2-methylpropanimidamide;2-methylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 172961212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).