3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid

C12H13NO8 — CID 68616955

IUPAC3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)cc(O)c1O
InChIInChI=1S/C12H13NO8/c14-8-2-6(12(20)21)1-7(11(8)19)3-13(4-9(15)16)5-10(17)18/h1-2,14,19H,3-5H2,(H,15,16)(H,17,18)(H,20,21)
InChIKeyPCFFYQSPGPEFIC-UHFFFAOYSA-N
MW299.24 g/mol
LogP-0.23
Rot. Bonds7

About 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid

3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid (PubChem CID 68616955) has the molecular formula C12H13NO8 and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
PubChem CID68616955
Molecular FormulaC12H13NO8
Molecular Weight299.24 g/mol
Exact Mass299.06
IUPAC Name3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)cc(O)c1O
InChIInChI=1S/C12H13NO8/c14-8-2-6(12(20)21)1-7(11(8)19)3-13(4-9(15)16)5-10(17)18/h1-2,14,19H,3-5H2,(H,15,16)(H,17,18)(H,20,21)
InChIKeyPCFFYQSPGPEFIC-UHFFFAOYSA-N
XLogP-0.23
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211
3,4,5-trihydroxybenzoic acid
CID 370
3-[[carboxymethyl-[(2-hydroxy-5-sulfophenyl)methyl]amino]methyl]-4-hydroxybenzoic acid
CID 171527942
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid?
The IUPAC name of 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid (CID 68616955) is 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid?
The canonical SMILES for 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid is O=C(O)CN(CC(=O)O)Cc1cc(C(=O)O)cc(O)c1O.
What is the InChIKey of 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid?
The InChIKey is PCFFYQSPGPEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8/c14-8-2-6(12(20)21)1-7(11(8)19)3-13(4-9(15)16)5-10(17)18/h1-2,14,19H,3-5H2,(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid?
3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid has a molecular weight of 299.24 g/mol, XLogP of -0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(carboxymethyl)amino]methyl]-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 68616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).