3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid

C8H17NO2 — CID 169445830

IUPAC3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
SMILES[2H]C([2H])(N)C(CC(C)C)C([2H])([2H])C(=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)/i4D2,5D2
InChIKeyAYXYPKUFHZROOJ-CQOLUAMGSA-N
MW163.25 g/mol
LogP1.08
Rot. Bonds5

About 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid

3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid (PubChem CID 169445830) has the molecular formula C8H17NO2 and a molecular weight of 163.25 g/mol. Its IUPAC name is 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
PubChem CID169445830
Molecular FormulaC8H17NO2
Molecular Weight163.25 g/mol
Exact Mass163.15
IUPAC Name3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid
SMILES[2H]C([2H])(N)C(CC(C)C)C([2H])([2H])C(=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)/i4D2,5D2
InChIKeyAYXYPKUFHZROOJ-CQOLUAMGSA-N
XLogP1.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dideuterio-3-methylbutanoic acid
CID 10844347
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
3-amino-2,3,3-trideuterio-2-methylpropanoic acid
CID 131869355
3-(2-methylpropyl)hexanedioic acid
CID 141433845
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
tetrakis(2-aminoacetic acid);(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-aminopropanoic acid)
CID 23551161
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931

Frequently Asked Questions

What is the IUPAC name of 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid?
The IUPAC name of 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid (CID 169445830) is 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid.
What is the SMILES notation for 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid?
The canonical SMILES for 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid is [2H]C([2H])(N)C(CC(C)C)C([2H])([2H])C(=O)O.
What is the InChIKey of 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid?
The InChIKey is AYXYPKUFHZROOJ-CQOLUAMGSA-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)/i4D2,5D2.
What are the key properties of 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid?
3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid has a molecular weight of 163.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(dideuterio)methyl]-2,2-dideuterio-5-methylhexanoic acid is sourced from PubChem (CID 169445830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).