2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid

C9H13N2O7P — CID 19955355

IUPAC2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid
SMILESO=C(O)C(CCc1ncc[nH]1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H13N2O7P/c12-8(13)5(1-2-6-10-3-4-11-6)7(9(14)15)19(16,17)18/h3-5,7H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyVNBSUCYUCGPCBB-UHFFFAOYSA-N
MW292.18 g/mol
LogP-0.33
Rot. Bonds7

About 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid

2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid (PubChem CID 19955355) has the molecular formula C9H13N2O7P and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid
PubChem CID19955355
Molecular FormulaC9H13N2O7P
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid
SMILESO=C(O)C(CCc1ncc[nH]1)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C9H13N2O7P/c12-8(13)5(1-2-6-10-3-4-11-6)7(9(14)15)19(16,17)18/h3-5,7H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyVNBSUCYUCGPCBB-UHFFFAOYSA-N
XLogP-0.33
TPSA160.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid (CID 19955355) is 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid is O=C(O)C(CCc1ncc[nH]1)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid?
The InChIKey is VNBSUCYUCGPCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O7P/c12-8(13)5(1-2-6-10-3-4-11-6)7(9(14)15)19(16,17)18/h3-5,7H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18).
What are the key properties of 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid?
2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid has a molecular weight of 292.18 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)ethyl]-3-phosphonobutanedioic acid is sourced from PubChem (CID 19955355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).