4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid

C14H13N3O5 — CID 52947957

IUPAC4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
SMILESCN(CC(=O)O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIInChI=1S/C14H13N3O5/c1-17(7-9(18)19)13(20)10-11(14(21)22)16-12(15-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)(H,18,19)(H,21,22)
InChIKeyDBRISFFLQZGPSN-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.93
Rot. Bonds5

About 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid

4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid (PubChem CID 52947957) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
PubChem CID52947957
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid
SMILESCN(CC(=O)O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIInChI=1S/C14H13N3O5/c1-17(7-9(18)19)13(20)10-11(14(21)22)16-12(15-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)(H,18,19)(H,21,22)
InChIKeyDBRISFFLQZGPSN-UHFFFAOYSA-N
XLogP0.93
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid (CID 52947957) is 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid is CN(CC(=O)O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O.
What is the InChIKey of 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
The InChIKey is DBRISFFLQZGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-17(7-9(18)19)13(20)10-11(14(21)22)16-12(15-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)(H,18,19)(H,21,22).
What are the key properties of 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid?
4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxymethyl(methyl)carbamoyl]-2-phenyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 52947957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).