3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid

C18H16N4O4 — CID 5271905

IUPAC3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)ccc3NC(=O)O)c(N)n2)cc1
InChIInChI=1S/C18H16N4O4/c1-10-2-4-11(5-3-10)14-9-22(17(19)20-14)15-8-12(16(23)24)6-7-13(15)21-18(25)26/h2-9,21H,1H3,(H2,19,20)(H,23,24)(H,25,26)
InChIKeyQFUFPTUROKWNCE-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid

3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid (PubChem CID 5271905) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
PubChem CID5271905
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)ccc3NC(=O)O)c(N)n2)cc1
InChIInChI=1S/C18H16N4O4/c1-10-2-4-11(5-3-10)14-9-22(17(19)20-14)15-8-12(16(23)24)6-7-13(15)21-18(25)26/h2-9,21H,1H3,(H2,19,20)(H,23,24)(H,25,26)
InChIKeyQFUFPTUROKWNCE-UHFFFAOYSA-N
XLogP3.22
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid?
The IUPAC name of 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid (CID 5271905) is 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid.
What is the SMILES notation for 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid?
The canonical SMILES for 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid is Cc1ccc(-c2cn(-c3cc(C(=O)O)ccc3NC(=O)O)c(N)n2)cc1.
What is the InChIKey of 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid?
The InChIKey is QFUFPTUROKWNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-10-2-4-11(5-3-10)14-9-22(17(19)20-14)15-8-12(16(23)24)6-7-13(15)21-18(25)26/h2-9,21H,1H3,(H2,19,20)(H,23,24)(H,25,26).
What are the key properties of 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid?
3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid is sourced from PubChem (CID 5271905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).