[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate

C8H11N3O6 — CID 139147280

IUPAC[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate
SMILESO=C([O-])C(=O)[O-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C2H2O4/c7-5(6(10)11)1-4-2-8-3-9-4;3-1(4)2(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);(H,3,4)(H,5,6)/t5-;/m0./s1
InChIKeyMFICMQKKVAXABQ-JEDNCBNOSA-N
MW245.19 g/mol
LogP-5.45
Rot. Bonds3

About [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate

[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate (PubChem CID 139147280) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate
PubChem CID139147280
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate
SMILESO=C([O-])C(=O)[O-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C2H2O4/c7-5(6(10)11)1-4-2-8-3-9-4;3-1(4)2(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);(H,3,4)(H,5,6)/t5-;/m0./s1
InChIKeyMFICMQKKVAXABQ-JEDNCBNOSA-N
XLogP-5.45
TPSA175.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-5.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate?
The IUPAC name of [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate (CID 139147280) is [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate.
What is the SMILES notation for [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate?
The canonical SMILES for [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate is O=C([O-])C(=O)[O-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate?
The InChIKey is MFICMQKKVAXABQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H9N3O2.C2H2O4/c7-5(6(10)11)1-4-2-8-3-9-4;3-1(4)2(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);(H,3,4)(H,5,6)/t5-;/m0./s1.
What are the key properties of [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate?
[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate has a molecular weight of 245.19 g/mol, XLogP of -5.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate is sourced from PubChem (CID 139147280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).