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

C20H24N2O8 — CID 70833151

IUPAC2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1cc(O)ccc1O)Cc1cc(O)ccc1O
InChIInChI=1S/C20H24N2O8/c23-15-1-3-17(25)13(7-15)9-21(11-19(27)28)5-6-22(12-20(29)30)10-14-8-16(24)2-4-18(14)26/h1-4,7-8,23-26H,5-6,9-12H2,(H,27,28)(H,29,30)
InChIKeyVWZCQIKSLKKELH-UHFFFAOYSA-N
MW420.42 g/mol
LogP0.98
Rot. Bonds11

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

2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid (PubChem CID 70833151) has the molecular formula C20H24N2O8 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
PubChem CID70833151
Molecular FormulaC20H24N2O8
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1cc(O)ccc1O)Cc1cc(O)ccc1O
InChIInChI=1S/C20H24N2O8/c23-15-1-3-17(25)13(7-15)9-21(11-19(27)28)5-6-22(12-20(29)30)10-14-8-16(24)2-4-18(14)26/h1-4,7-8,23-26H,5-6,9-12H2,(H,27,28)(H,29,30)
InChIKeyVWZCQIKSLKKELH-UHFFFAOYSA-N
XLogP0.98
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
sodium;2-[2-[carboxymethyl-[(2-hydroxy-5-methylphenyl)methyl]amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 170846192
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-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
N-[2-(2,5-dihydroxyphenyl)ethyl]-N-propylformamide;ethane
CID 143297928
3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 176943858
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid (CID 70833151) is 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1cc(O)ccc1O)Cc1cc(O)ccc1O.
What is the InChIKey of 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is VWZCQIKSLKKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8/c23-15-1-3-17(25)13(7-15)9-21(11-19(27)28)5-6-22(12-20(29)30)10-14-8-16(24)2-4-18(14)26/h1-4,7-8,23-26H,5-6,9-12H2,(H,27,28)(H,29,30).
What are the key properties of 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid?
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 420.42 g/mol, XLogP of 0.98, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 70833151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).