azanium 3-(hydroxymethyl)pentanoate

C6H15NO3 — CID 140566748

IUPACazanium 3-(hydroxymethyl)pentanoate
SMILESCCC(CO)CC(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O3.H3N/c1-2-5(4-7)3-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H3
InChIKeyLMUBAWNYOHHWJR-UHFFFAOYSA-N
MW149.19 g/mol
LogP-0.48
Rot. Bonds4

About azanium 3-(hydroxymethyl)pentanoate

azanium 3-(hydroxymethyl)pentanoate (PubChem CID 140566748) has the molecular formula C6H15NO3 and a molecular weight of 149.19 g/mol. Its IUPAC name is azanium 3-(hydroxymethyl)pentanoate.

Molecular Properties

Compound Nameazanium 3-(hydroxymethyl)pentanoate
PubChem CID140566748
Molecular FormulaC6H15NO3
Molecular Weight149.19 g/mol
Exact Mass149.11
IUPAC Nameazanium 3-(hydroxymethyl)pentanoate
SMILESCCC(CO)CC(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O3.H3N/c1-2-5(4-7)3-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H3
InChIKeyLMUBAWNYOHHWJR-UHFFFAOYSA-N
XLogP-0.48
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 4-hydroxy-3-(hydroxymethyl)butanoate
CID 87434725
5-(hydroxymethyl)-2-methylheptan-3-one
CID 158323441
zinc bis(3-ethylheptanoate)
CID 159696376
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
magnesium bis(3-propylhexanoate)
CID 88756226
3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
CID 58454944
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
magnesium bis(3-hydroxypentanoate)
CID 164775085
(3S)-3-azaniumylpentanoate
CID 25417383
potassium;propane-1,2,3-triol;acetate
CID 23700856
dipotassium;2-ethylbutanedioate
CID 172823194
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108

Frequently Asked Questions

What is the IUPAC name of azanium 3-(hydroxymethyl)pentanoate?
The IUPAC name of azanium 3-(hydroxymethyl)pentanoate (CID 140566748) is azanium 3-(hydroxymethyl)pentanoate.
What is the SMILES notation for azanium 3-(hydroxymethyl)pentanoate?
The canonical SMILES for azanium 3-(hydroxymethyl)pentanoate is CCC(CO)CC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-(hydroxymethyl)pentanoate?
The InChIKey is LMUBAWNYOHHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.H3N/c1-2-5(4-7)3-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H3.
What are the key properties of azanium 3-(hydroxymethyl)pentanoate?
azanium 3-(hydroxymethyl)pentanoate has a molecular weight of 149.19 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-(hydroxymethyl)pentanoate is sourced from PubChem (CID 140566748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).