[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate

C21H40N2O5S — CID 139749849

IUPAC[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate
SMILESCCCCCCCCCC(CC(=O)NO)C(=O)NC(COC(C)=O)C(C)(C)SC
InChIInChI=1S/C21H40N2O5S/c1-6-7-8-9-10-11-12-13-17(14-19(25)23-27)20(26)22-18(15-28-16(2)24)21(3,4)29-5/h17-18,27H,6-15H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyAHPZSOJWAAZEQM-UHFFFAOYSA-N
MW432.63 g/mol
LogP3.83
Rot. Bonds16

About [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate

[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate (PubChem CID 139749849) has the molecular formula C21H40N2O5S and a molecular weight of 432.63 g/mol. Its IUPAC name is [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate.

Molecular Properties

Compound Name[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate
PubChem CID139749849
Molecular FormulaC21H40N2O5S
Molecular Weight432.63 g/mol
Exact Mass432.27
IUPAC Name[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate
SMILESCCCCCCCCCC(CC(=O)NO)C(=O)NC(COC(C)=O)C(C)(C)SC
InChIInChI=1S/C21H40N2O5S/c1-6-7-8-9-10-11-12-13-17(14-19(25)23-27)20(26)22-18(15-28-16(2)24)21(3,4)29-5/h17-18,27H,6-15H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyAHPZSOJWAAZEQM-UHFFFAOYSA-N
XLogP3.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
2-octylbutanedihydrazide
CID 19764915
2-hexyl-N-hydroxyoctanamide
CID 139661264
2-butyltridecyl acetate
CID 163783668
2-hydroxytridecyl acetate
CID 170716401
2-butyloctyl acetate
CID 87569476
2-propylundecyl acetate
CID 170849319
3-pentylnonan-2-one
CID 21290467
[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate
CID 10531327
2-dodecyl-N-(2-dodecyltetradecanoylamino)oxytetradecanamide
CID 173246682

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate?
The IUPAC name of [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate (CID 139749849) is [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate.
What is the SMILES notation for [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate?
The canonical SMILES for [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate is CCCCCCCCCC(CC(=O)NO)C(=O)NC(COC(C)=O)C(C)(C)SC.
What is the InChIKey of [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate?
The InChIKey is AHPZSOJWAAZEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5S/c1-6-7-8-9-10-11-12-13-17(14-19(25)23-27)20(26)22-18(15-28-16(2)24)21(3,4)29-5/h17-18,27H,6-15H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate?
[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate has a molecular weight of 432.63 g/mol, XLogP of 3.83, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate is sourced from PubChem (CID 139749849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).