2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid

C13H13NO6 — CID 59992737

IUPAC2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid
SMILESC=C(C)C(=O)ON(CC(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C13H13NO6/c1-8(2)13(19)20-14(7-11(15)16)10-6-4-3-5-9(10)12(17)18/h3-6H,1,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyHUUKJTXRHVOUHQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.31
Rot. Bonds6

About 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid

2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid (PubChem CID 59992737) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid
PubChem CID59992737
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid
SMILESC=C(C)C(=O)ON(CC(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C13H13NO6/c1-8(2)13(19)20-14(7-11(15)16)10-6-4-3-5-9(10)12(17)18/h3-6H,1,7H2,2H3,(H,15,16)(H,17,18)
InChIKeyHUUKJTXRHVOUHQ-UHFFFAOYSA-N
XLogP1.31
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
CID 146636076
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
2-(dimethylamino)benzoic acid;ethene
CID 157119009
[1-hydroxy-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate;phthalic acid
CID 174415420
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
CID 161076356
2-[2-carboxy-N-(carboxylatomethyl)anilino]acetate
CID 21263475
2-(dimethylamino)benzoic acid;ethenyl acetate
CID 158164253
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
CID 125468178

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid?
The IUPAC name of 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid (CID 59992737) is 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid.
What is the SMILES notation for 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid?
The canonical SMILES for 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid is C=C(C)C(=O)ON(CC(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid?
The InChIKey is HUUKJTXRHVOUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-8(2)13(19)20-14(7-11(15)16)10-6-4-3-5-9(10)12(17)18/h3-6H,1,7H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid?
2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid has a molecular weight of 279.25 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid is sourced from PubChem (CID 59992737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).