2,3-dihydroxy-4-(trimethylazaniumyl)butanoate

C7H15NO4 — CID 74335503

IUPAC2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)C(O)C(=O)[O-]
InChIInChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3
InChIKeyZOPACRMLVDFSGJ-UHFFFAOYSA-N
MW177.20 g/mol
LogP-2.84
Rot. Bonds4

About 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate

2,3-dihydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 74335503) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID74335503
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)C(O)C(=O)[O-]
InChIInChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3
InChIKeyZOPACRMLVDFSGJ-UHFFFAOYSA-N
XLogP-2.84
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
CID 140897773
2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
CID 22235187
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
2,3-dihydroxybutanedioate
CID 19608871
bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21321647
bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
CID 175565794
(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate (CID 74335503) is 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZOPACRMLVDFSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-8(2,3)4-5(9)6(10)7(11)12/h5-6,9-10H,4H2,1-3H3.
What are the key properties of 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate?
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 177.20 g/mol, XLogP of -2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 74335503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).