(3S)-3-(azaniumylmethyl)-5-methylhexanoate

C8H17NO2 — CID 25271887

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IUPAC(3S)-3-(azaniumylmethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](C[NH3+])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)/t7-/m0/s1
InChIKeyAYXYPKUFHZROOJ-ZETCQYMHSA-N
MW159.23 g/mol
LogP-0.97
Rot. Bonds5

About (3S)-3-(azaniumylmethyl)-5-methylhexanoate

(3S)-3-(azaniumylmethyl)-5-methylhexanoate (PubChem CID 25271887) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S)-3-(azaniumylmethyl)-5-methylhexanoate.

Molecular Properties

Compound Name(3S)-3-(azaniumylmethyl)-5-methylhexanoate
PubChem CID25271887
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S)-3-(azaniumylmethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](C[NH3+])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)/t7-/m0/s1
InChIKeyAYXYPKUFHZROOJ-ZETCQYMHSA-N
XLogP-0.97
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pregabalin
CID 5486971
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Pregabalin, (R)-
CID 125889
(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
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
3-(Aminomethyl)-3-ethyl-5-methylhexanoic acid
CID 11332915
3-(Aminomethyl)-5-ethylheptanoic acid
CID 11390456

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azaniumylmethyl)-5-methylhexanoate?
The IUPAC name of (3S)-3-(azaniumylmethyl)-5-methylhexanoate (CID 25271887) is (3S)-3-(azaniumylmethyl)-5-methylhexanoate.
What is the SMILES notation for (3S)-3-(azaniumylmethyl)-5-methylhexanoate?
The canonical SMILES for (3S)-3-(azaniumylmethyl)-5-methylhexanoate is CC(C)C[C@H](C[NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-(azaniumylmethyl)-5-methylhexanoate?
The InChIKey is AYXYPKUFHZROOJ-ZETCQYMHSA-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)/t7-/m0/s1.
What are the key properties of (3S)-3-(azaniumylmethyl)-5-methylhexanoate?
(3S)-3-(azaniumylmethyl)-5-methylhexanoate has a molecular weight of 159.23 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azaniumylmethyl)-5-methylhexanoate is sourced from PubChem (CID 25271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).