2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid

C20H26N4O6 — CID 19704517

IUPAC2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(N)ccc2O)CC(=O)O)c1
InChIInChI=1S/C20H26N4O6/c21-15-1-3-17(25)13(7-15)9-23(11-19(27)28)5-6-24(12-20(29)30)10-14-8-16(22)2-4-18(14)26/h1-4,7-8,25-26H,5-6,9-12,21-22H2,(H,27,28)(H,29,30)
InChIKeyAGTXFUZRLSPRAT-UHFFFAOYSA-N
MW418.45 g/mol
LogP0.74
Rot. Bonds11

About 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 19704517) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID19704517
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESNc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(N)ccc2O)CC(=O)O)c1
InChIInChI=1S/C20H26N4O6/c21-15-1-3-17(25)13(7-15)9-23(11-19(27)28)5-6-24(12-20(29)30)10-14-8-16(22)2-4-18(14)26/h1-4,7-8,25-26H,5-6,9-12,21-22H2,(H,27,28)(H,29,30)
InChIKeyAGTXFUZRLSPRAT-UHFFFAOYSA-N
XLogP0.74
TPSA173.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 170846192
4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 156747028
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 176943858
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(2,3-dihydroxyphenyl)methyl]amino]acetic acid
CID 11449211

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 19704517) is 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid is Nc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(N)ccc2O)CC(=O)O)c1.
What is the InChIKey of 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is AGTXFUZRLSPRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c21-15-1-3-17(25)13(7-15)9-23(11-19(27)28)5-6-24(12-20(29)30)10-14-8-16(22)2-4-18(14)26/h1-4,7-8,25-26H,5-6,9-12,21-22H2,(H,27,28)(H,29,30).
What are the key properties of 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 0.74, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 19704517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).