2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid

C16H20N4O6S — CID 46218955

IUPAC2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C16H20N4O6S/c17-27(25,26)13-3-1-12(2-4-13)5-7-19(10-15(21)22)9-14-18-6-8-20(14)11-16(23)24/h1-4,6,8H,5,7,9-11H2,(H,21,22)(H,23,24)(H2,17,25,26)
InChIKeyINPGOTHSNTUUSW-UHFFFAOYSA-N
MW396.43 g/mol
LogP-0.26
Rot. Bonds10

About 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid

2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid (PubChem CID 46218955) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
PubChem CID46218955
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(CC(=O)O)Cc2nccn2CC(=O)O)cc1
InChIInChI=1S/C16H20N4O6S/c17-27(25,26)13-3-1-12(2-4-13)5-7-19(10-15(21)22)9-14-18-6-8-20(14)11-16(23)24/h1-4,6,8H,5,7,9-11H2,(H,21,22)(H,23,24)(H2,17,25,26)
InChIKeyINPGOTHSNTUUSW-UHFFFAOYSA-N
XLogP-0.26
TPSA155.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid (CID 46218955) is 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid is NS(=O)(=O)c1ccc(CCN(CC(=O)O)Cc2nccn2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
The InChIKey is INPGOTHSNTUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S/c17-27(25,26)13-3-1-12(2-4-13)5-7-19(10-15(21)22)9-14-18-6-8-20(14)11-16(23)24/h1-4,6,8H,5,7,9-11H2,(H,21,22)(H,23,24)(H2,17,25,26).
What are the key properties of 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid?
2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid has a molecular weight of 396.43 g/mol, XLogP of -0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[carboxymethyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 46218955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).