2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C12H25ClN2O7 — CID 174390447

IUPAC2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].Cl.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H15NO3.C5H9NO4.ClH/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8;/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H
InChIKeyMAQDLPYLSFIDIM-UHFFFAOYSA-N
MW344.79 g/mol
LogP-2.12
Rot. Bonds8

About 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride

2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 174390447) has the molecular formula C12H25ClN2O7 and a molecular weight of 344.79 g/mol. Its IUPAC name is 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID174390447
Molecular FormulaC12H25ClN2O7
Molecular Weight344.79 g/mol
Exact Mass344.14
IUPAC Name2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].Cl.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H15NO3.C5H9NO4.ClH/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8;/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H
InChIKeyMAQDLPYLSFIDIM-UHFFFAOYSA-N
XLogP-2.12
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 87324443
sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
CID 172856742
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
CID 157413009
CID 157413009
magnesium;(2S)-2-aminopentanedioic acid;hydride;hydrochloride
CID 173441751
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 174390447) is 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is C[N+](C)(C)CC(O)CC(=O)[O-].Cl.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is MAQDLPYLSFIDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C5H9NO4.ClH/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8;/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H,7,8)(H,9,10);1H.
What are the key properties of 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 344.79 g/mol, XLogP of -2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 174390447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).