3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid

C17H15NO7 — CID 156760560

IUPAC3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid
SMILESO=C(O)Cc1cc(O)cc(C(=O)NCc2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C17H15NO7/c19-12-5-11(6-14(20)21)15(22)13(7-12)16(23)18-8-9-2-1-3-10(4-9)17(24)25/h1-5,7,19,22H,6,8H2,(H,18,23)(H,20,21)(H,24,25)
InChIKeyVBDVGEGKTKOBIQ-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.35
Rot. Bonds6

About 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid

3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid (PubChem CID 156760560) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid
PubChem CID156760560
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid
SMILESO=C(O)Cc1cc(O)cc(C(=O)NCc2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C17H15NO7/c19-12-5-11(6-14(20)21)15(22)13(7-12)16(23)18-8-9-2-1-3-10(4-9)17(24)25/h1-5,7,19,22H,6,8H2,(H,18,23)(H,20,21)(H,24,25)
InChIKeyVBDVGEGKTKOBIQ-UHFFFAOYSA-N
XLogP1.35
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]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

3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]benzoic acid
CID 107013440
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
3-[[(2,3,4-trifluorobenzoyl)amino]methyl]benzoic acid
CID 84761710
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid (CID 156760560) is 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid is O=C(O)Cc1cc(O)cc(C(=O)NCc2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid?
The InChIKey is VBDVGEGKTKOBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c19-12-5-11(6-14(20)21)15(22)13(7-12)16(23)18-8-9-2-1-3-10(4-9)17(24)25/h1-5,7,19,22H,6,8H2,(H,18,23)(H,20,21)(H,24,25).
What are the key properties of 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid?
3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid has a molecular weight of 345.31 g/mol, XLogP of 1.35, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 156760560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).