2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate

C10H12N2O4 — CID 163192845

IUPAC2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate
SMILESNC(CC[n+]1cccc(C(=O)O)c1)C(=O)[O-]
InChIInChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)
InChIKeyZPRKDLMMZXBFPH-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.86
Rot. Bonds5

About 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate

2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate (PubChem CID 163192845) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate.

Molecular Properties

Compound Name2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate
PubChem CID163192845
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate
SMILESNC(CC[n+]1cccc(C(=O)O)c1)C(=O)[O-]
InChIInChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)
InChIKeyZPRKDLMMZXBFPH-UHFFFAOYSA-N
XLogP-1.86
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate?
The IUPAC name of 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate (CID 163192845) is 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate.
What is the SMILES notation for 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate?
The canonical SMILES for 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate is NC(CC[n+]1cccc(C(=O)O)c1)C(=O)[O-].
What is the InChIKey of 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate?
The InChIKey is ZPRKDLMMZXBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16).
What are the key properties of 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate?
2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate has a molecular weight of 224.22 g/mol, XLogP of -1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-carboxypyridin-1-ium-1-yl)butanoate is sourced from PubChem (CID 163192845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).