2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid

C13H13N3O4 — CID 20818432

IUPAC2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O4/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyZJBUZEVTKOYXIR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.05
Rot. Bonds6

About 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid

2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid (PubChem CID 20818432) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid
PubChem CID20818432
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C13H13N3O4/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyZJBUZEVTKOYXIR-UHFFFAOYSA-N
XLogP1.05
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid (CID 20818432) is 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid?
The InChIKey is ZJBUZEVTKOYXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-12(18)6-16(7-13(19)20)10-3-1-9(2-4-10)11-5-14-8-15-11/h1-5,8H,6-7H2,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid?
2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid is sourced from PubChem (CID 20818432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).