3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid

C8H17NO2 — CID 46782780

IUPAC3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid
SMILESCC(C)CC([13CH2]N)[13CH2][13C](=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)/i4+1,5+1,8+1
InChIKeyAYXYPKUFHZROOJ-LGMPQVEQSA-N
MW162.21 g/mol
LogP1.08
Rot. Bonds5

About 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid

3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid (PubChem CID 46782780) has the molecular formula C8H17NO2 and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid.

Molecular Properties

Compound Name3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid
PubChem CID46782780
Molecular FormulaC8H17NO2
Molecular Weight162.21 g/mol
Exact Mass162.14
IUPAC Name3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid
SMILESCC(C)CC([13CH2]N)[13CH2][13C](=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)/i4+1,5+1,8+1
InChIKeyAYXYPKUFHZROOJ-LGMPQVEQSA-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 ≤ 500162.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
(3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid
CID 10197908
3-(Aminomethyl)-4-ethylhexanoic acid
CID 11195163
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
methyl (3S)-3-(aminomethyl)-5-methylhexanoate hydrochloride
CID 45260929
Hexanedioic acid, compd. with 2-methyl-1,5-pentanediamine (1:1)
CID 85470781
rel-(3S)-3-[(1R)-1-Aminoethyl]-5-methylhexanoic acid
CID 11816144
(3R,4S)-3-Aminomethyl-4,5-dimethyl-hexanoic acid
CID 11171257
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid
CID 11252160

Frequently Asked Questions

What is the IUPAC name of 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid?
The IUPAC name of 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid (CID 46782780) is 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid.
What is the SMILES notation for 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid?
The canonical SMILES for 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid is CC(C)CC([13CH2]N)[13CH2][13C](=O)O.
What is the InChIKey of 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid?
The InChIKey is AYXYPKUFHZROOJ-LGMPQVEQSA-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)/i4+1,5+1,8+1.
What are the key properties of 3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid?
3-(amino(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid has a molecular weight of 162.21 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(113C)methyl)-5-methyl(1,2-13C2)hexanoic acid is sourced from PubChem (CID 46782780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).