3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid

C13H25NO7 — CID 174950972

IUPAC3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
SMILESCC(CC(=O)O)CC(=O)O.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C7H15NO3.C6H10O4/c1-8(2,3)5-6(9)4-7(10)11;1-4(2-5(7)8)3-6(9)10/h6,9H,4-5H2,1-3H3;4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyVPQANKANKPGESX-UHFFFAOYSA-N
MW307.34 g/mol
LogP-1.23
Rot. Bonds8

About 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid

3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid (PubChem CID 174950972) has the molecular formula C13H25NO7 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
PubChem CID174950972
Molecular FormulaC13H25NO7
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
SMILESCC(CC(=O)O)CC(=O)O.C[N+](C)(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C7H15NO3.C6H10O4/c1-8(2,3)5-6(9)4-7(10)11;1-4(2-5(7)8)3-6(9)10/h6,9H,4-5H2,1-3H3;4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyVPQANKANKPGESX-UHFFFAOYSA-N
XLogP-1.23
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 155352070
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87426117
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
acetyl (2S)-2-aminopropanoate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87549986
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
CID 174781417

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid?
The IUPAC name of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid (CID 174950972) is 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid.
What is the SMILES notation for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid?
The canonical SMILES for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid is CC(CC(=O)O)CC(=O)O.C[N+](C)(C)CC(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid?
The InChIKey is VPQANKANKPGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C6H10O4/c1-8(2,3)5-6(9)4-7(10)11;1-4(2-5(7)8)3-6(9)10/h6,9H,4-5H2,1-3H3;4H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid?
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid has a molecular weight of 307.34 g/mol, XLogP of -1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid is sourced from PubChem (CID 174950972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).