3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid

C8H17NO2 — CID 163322441

IUPAC3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/i1D3,2D3,3D2,6D,7D
InChIKeyAYXYPKUFHZROOJ-ZVKOAREQSA-N
MW169.29 g/mol
LogP1.08
Rot. Bonds7

About 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid

3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid (PubChem CID 163322441) has the molecular formula C8H17NO2 and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid
PubChem CID163322441
Molecular FormulaC8H17NO2
Molecular Weight169.29 g/mol
Exact Mass169.19
IUPAC Name3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/i1D3,2D3,3D2,6D,7D
InChIKeyAYXYPKUFHZROOJ-ZVKOAREQSA-N
XLogP1.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
(1-amino-1,1,3,3,3-pentadeuteriopropan-2-yl)carbamic acid
CID 166731715
acetic acid;3,4-diaminobutanoic acid
CID 173099381
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
(3S)-4-amino-3-fluorobutanoic acid;hydrochloride
CID 155906053
(2S)-2-[acetyl(deuterio)amino]-2,3,3,4,5,5,5-heptadeuterio-4-methylpentanoic acid
CID 163543418
(3S)-4,5,5-trideuterio-3-(dideuteriomethyl)pentanoic acid
CID 58618358
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
sodium;3,4-diaminobutanoic acid;hydride
CID 173483530

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid?
The IUPAC name of 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid (CID 163322441) is 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid.
What is the SMILES notation for 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid?
The canonical SMILES for 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])(CN)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid?
The InChIKey is AYXYPKUFHZROOJ-ZVKOAREQSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/i1D3,2D3,3D2,6D,7D.
What are the key properties of 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid?
3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid has a molecular weight of 169.29 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,4,4,5,6,6,6-heptadeuterio-5-(trideuteriomethyl)hexanoic acid is sourced from PubChem (CID 163322441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).