2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid

C13H14N4O6 — CID 70576049

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1cccc(C(=O)O)n1
InChIInChI=1S/C7H5NO4.C6H9N3O2/c9-6(10)4-2-1-3-5(8-4)7(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h1-3H,(H,9,10)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyATIBPJXTZCLQBM-UHFFFAOYSA-N
MW322.28 g/mol
LogP-0.16
Rot. Bonds5

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid (PubChem CID 70576049) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid
PubChem CID70576049
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid
SMILESNC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1cccc(C(=O)O)n1
InChIInChI=1S/C7H5NO4.C6H9N3O2/c9-6(10)4-2-1-3-5(8-4)7(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h1-3H,(H,9,10)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyATIBPJXTZCLQBM-UHFFFAOYSA-N
XLogP-0.16
TPSA179.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid (CID 70576049) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid is NC(Cc1cnc[nH]1)C(=O)O.O=C(O)c1cccc(C(=O)O)n1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid?
The InChIKey is ATIBPJXTZCLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C6H9N3O2/c9-6(10)4-2-1-3-5(8-4)7(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h1-3H,(H,9,10)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid has a molecular weight of 322.28 g/mol, XLogP of -0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 70576049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).