1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

C13H23NO11 — CID 87426117

IUPAC1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H15NO3.C6H8O8/c1-8(2,3)5-6(9)4-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h6,9H,4-5H2,1-3H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t6-;/m1./s1
InChIKeyQGPLPWPQBZHMPK-FYZOBXCZSA-N
MW369.32 g/mol
LogP-4.08
Rot. Bonds9

About 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87426117) has the molecular formula C13H23NO11 and a molecular weight of 369.32 g/mol. Its IUPAC name is 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID87426117
Molecular FormulaC13H23NO11
Molecular Weight369.32 g/mol
Exact Mass369.13
IUPAC Name1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)CC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H15NO3.C6H8O8/c1-8(2,3)5-6(9)4-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h6,9H,4-5H2,1-3H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t6-;/m1./s1
InChIKeyQGPLPWPQBZHMPK-FYZOBXCZSA-N
XLogP-4.08
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.32
LogP ≤ 5-4.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
dipotassium;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173084487
3-carboxy-3,4,5-trihydroxy-5-oxopentanoate;bis(yttrium)
CID 58097663
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
2-acetamido-3-hydroxybutanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 155352070
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 70363077
2-[carboxy(hydroxy)methyl]-2-hydroxybutanedioate
CID 4093067
2-hydroxybutane-1,2,3-tricarboxylic acid
CID 160778826

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 87426117) is 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)C[C@H](O)CC(=O)[O-].O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is QGPLPWPQBZHMPK-FYZOBXCZSA-N. The full InChI is InChI=1S/C7H15NO3.C6H8O8/c1-8(2,3)5-6(9)4-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11/h6,9H,4-5H2,1-3H3;3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t6-;/m1./s1.
What are the key properties of 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 369.32 g/mol, XLogP of -4.08, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropane-1,2,3-tricarboxylic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).