2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid

C9H13N3O4 — CID 66116320

IUPAC2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
SMILESCn1cncc1CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-11-6-10-2-7(11)3-12(4-8(13)14)5-9(15)16/h2,6H,3-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJRNQXQHDSKLJMW-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.61
Rot. Bonds6

About 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid

2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid (PubChem CID 66116320) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
PubChem CID66116320
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
SMILESCn1cncc1CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13N3O4/c1-11-6-10-2-7(11)3-12(4-8(13)14)5-9(15)16/h2,6H,3-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyJRNQXQHDSKLJMW-UHFFFAOYSA-N
XLogP-0.61
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]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-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid (CID 66116320) is 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid is Cn1cncc1CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The InChIKey is JRNQXQHDSKLJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-11-6-10-2-7(11)3-12(4-8(13)14)5-9(15)16/h2,6H,3-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid has a molecular weight of 227.22 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 66116320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).