3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid

C16H28N2O5 — CID 156692162

IUPAC3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
SMILESCC1CCN(C(=O)C(CC(=O)O)N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-11-6-8-18(9-7-11)14(21)12(10-13(19)20)17(5)15(22)23-16(2,3)4/h11-12H,6-10H2,1-5H3,(H,19,20)
InChIKeyGAITZQVBQKNNFB-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds4

About 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 156692162) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
PubChem CID156692162
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
SMILESCC1CCN(C(=O)C(CC(=O)O)N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O5/c1-11-6-8-18(9-7-11)14(21)12(10-13(19)20)17(5)15(22)23-16(2,3)4/h11-12H,6-10H2,1-5H3,(H,19,20)
InChIKeyGAITZQVBQKNNFB-UHFFFAOYSA-N
XLogP1.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 156692181
4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 156692339
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 143581724
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 11037779

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid (CID 156692162) is 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid is CC1CCN(C(=O)C(CC(=O)O)N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is GAITZQVBQKNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-11-6-8-18(9-7-11)14(21)12(10-13(19)20)17(5)15(22)23-16(2,3)4/h11-12H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid?
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 156692162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).