[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate

C16H27N3O5 — CID 163849011

IUPAC[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
SMILESCC1CCCC(C)N1CC(=O)NCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C16H27N3O5/c1-12-6-4-7-13(2)19(12)11-14(21)17-10-16(23)24-18(3)15(22)8-5-9-20/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,21)
InChIKeyOSRYRPGPHJBKQD-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.26
Rot. Bonds7

About [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate

[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate (PubChem CID 163849011) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
PubChem CID163849011
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
SMILESCC1CCCC(C)N1CC(=O)NCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C16H27N3O5/c1-12-6-4-7-13(2)19(12)11-14(21)17-10-16(23)24-18(3)15(22)8-5-9-20/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,21)
InChIKeyOSRYRPGPHJBKQD-UHFFFAOYSA-N
XLogP0.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetic acid
CID 59404491
cyclobutylmethyl [methyl(4-oxobutanoyl)amino] carbonate
CID 167072055
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 104968240
2-(2,6-dimethylpiperidin-1-yl)-N-methylacetamide
CID 59404509
N-(3-hydrazinyl-3-oxopropyl)-2-[(2R,6S)-2-methyl-6-(113C)methyl(2,6-13C2,115N)azinan-1-yl]acetamide
CID 70958043
N-hydroperoxy-N-methyl-4-oxobutanamide
CID 172627097
[methyl(4-oxobutanoyl)amino] 4-(dimethylamino)butanoate
CID 178100525
[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
CID 144870608
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-(4-oxohexyl)propanamide
CID 159541365
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
CID 162740365

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate (CID 163849011) is [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate is CC1CCCC(C)N1CC(=O)NCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate?
The InChIKey is OSRYRPGPHJBKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-12-6-4-7-13(2)19(12)11-14(21)17-10-16(23)24-18(3)15(22)8-5-9-20/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,21).
What are the key properties of [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate?
[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate has a molecular weight of 341.41 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 163849011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).