sodium 2-amino-2-(pyridine-3-carbonyl)butanoate

C10H11N2NaO3 — CID 68762841

IUPACsodium 2-amino-2-(pyridine-3-carbonyl)butanoate
SMILESCCC(N)(C(=O)[O-])C(=O)c1cccnc1.[Na+]
InChIInChI=1S/C10H12N2O3.Na/c1-2-10(11,9(14)15)8(13)7-4-3-5-12-6-7;/h3-6H,2,11H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJQKRGTFNQJQUDP-UHFFFAOYSA-M
MW230.20 g/mol
LogP-3.87
Rot. Bonds4

About sodium 2-amino-2-(pyridine-3-carbonyl)butanoate

sodium 2-amino-2-(pyridine-3-carbonyl)butanoate (PubChem CID 68762841) has the molecular formula C10H11N2NaO3 and a molecular weight of 230.20 g/mol. Its IUPAC name is sodium 2-amino-2-(pyridine-3-carbonyl)butanoate.

Molecular Properties

Compound Namesodium 2-amino-2-(pyridine-3-carbonyl)butanoate
PubChem CID68762841
Molecular FormulaC10H11N2NaO3
Molecular Weight230.20 g/mol
Exact Mass230.07
IUPAC Namesodium 2-amino-2-(pyridine-3-carbonyl)butanoate
SMILESCCC(N)(C(=O)[O-])C(=O)c1cccnc1.[Na+]
InChIInChI=1S/C10H12N2O3.Na/c1-2-10(11,9(14)15)8(13)7-4-3-5-12-6-7;/h3-6H,2,11H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyJQKRGTFNQJQUDP-UHFFFAOYSA-M
XLogP-3.87
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 5-3.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-1-pyridin-3-ylpentan-1-one
CID 116557032
[(2R)-2-carboxybutan-2-yl]azanium;pyridine-3-carboxylate
CID 169075412
3,3,3-trifluoro-2,2-dimethyl-1-pyridin-3-ylpropan-1-one
CID 174395736
N-[3-(aminomethyl)pentan-3-yl]pyridine-3-carboxamide
CID 63767262
sodium;butanoate;pyridine-3-carboxamide;pyridine-3-carboxylic acid
CID 175165683
nickel;pyridine-3-carboxylic acid
CID 174049937
iodoethane;pyridine-3-carboxylic acid
CID 158495952
2,2,2-tris(methylsulfanyl)-1-pyridin-3-ylethanone
CID 10355220
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
neodymium(3+);pyridine-3-carboxylate
CID 23619365
bis(pyridine-3-carboxylate);ruthenium(2+)
CID 87535471
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-2-(pyridine-3-carbonyl)butanoate?
The IUPAC name of sodium 2-amino-2-(pyridine-3-carbonyl)butanoate (CID 68762841) is sodium 2-amino-2-(pyridine-3-carbonyl)butanoate.
What is the SMILES notation for sodium 2-amino-2-(pyridine-3-carbonyl)butanoate?
The canonical SMILES for sodium 2-amino-2-(pyridine-3-carbonyl)butanoate is CCC(N)(C(=O)[O-])C(=O)c1cccnc1.[Na+].
What is the InChIKey of sodium 2-amino-2-(pyridine-3-carbonyl)butanoate?
The InChIKey is JQKRGTFNQJQUDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O3.Na/c1-2-10(11,9(14)15)8(13)7-4-3-5-12-6-7;/h3-6H,2,11H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-amino-2-(pyridine-3-carbonyl)butanoate?
sodium 2-amino-2-(pyridine-3-carbonyl)butanoate has a molecular weight of 230.20 g/mol, XLogP of -3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-2-(pyridine-3-carbonyl)butanoate is sourced from PubChem (CID 68762841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).