2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid

C9H13N3O6S — CID 63646589

IUPAC2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid
SMILESCc1nc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cn1C
InChIInChI=1S/C9H13N3O6S/c1-6-10-7(3-11(6)2)19(17,18)12(4-8(13)14)5-9(15)16/h3H,4-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPLGGJCHQFBQZLQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP-1.11
Rot. Bonds6

About 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid

2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid (PubChem CID 63646589) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid
PubChem CID63646589
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid
SMILESCc1nc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cn1C
InChIInChI=1S/C9H13N3O6S/c1-6-10-7(3-11(6)2)19(17,18)12(4-8(13)14)5-9(15)16/h3H,4-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPLGGJCHQFBQZLQ-UHFFFAOYSA-N
XLogP-1.11
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid (CID 63646589) is 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid is Cc1nc(S(=O)(=O)N(CC(=O)O)CC(=O)O)cn1C.
What is the InChIKey of 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid?
The InChIKey is PLGGJCHQFBQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-6-10-7(3-11(6)2)19(17,18)12(4-8(13)14)5-9(15)16/h3H,4-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid?
2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid has a molecular weight of 291.29 g/mol, XLogP of -1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1,2-dimethylimidazol-4-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 63646589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).