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

C20H24N2O5 — CID 46891677

IUPAC2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1
InChIInChI=1S/C20H24N2O5/c23-18-9-5-4-8-17(18)13-22(15-20(26)27)11-10-21(14-19(24)25)12-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,25)(H,26,27)
InChIKeyJSDNXVMPVNBNSK-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.87
Rot. Bonds11

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

2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid (PubChem CID 46891677) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid
PubChem CID46891677
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1
InChIInChI=1S/C20H24N2O5/c23-18-9-5-4-8-17(18)13-22(15-20(26)27)11-10-21(14-19(24)25)12-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,25)(H,26,27)
InChIKeyJSDNXVMPVNBNSK-UHFFFAOYSA-N
XLogP1.87
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethylenediaminedi-o-hydroxyphenylacetic acid
CID 14432
N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
CID 37336
2,2'-(Ethane-1,2-diylbis(azanediylmethylene))diphenol
CID 199210
Glycine, N-((2-hydroxy-5-nonylphenyl)methyl)-N-methyl-, sodium salt (1:1)
CID 23692775
Sodium ferriceddha
CID 131664350
N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
Glycine, N,N'-(2-hydroxy-1,3-propanediyl)bis(N-((2-hydroxyphenyl)methyl)-
CID 44589
Glycine, N,N'-((2-hydroxy-5-nonyl-1,3-phenylene)bis(methylene))bis(N-methyl-, sodium salt (1:2)
CID 112861
Sodium;2-[carboxy-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]methyl]phenolate;iron
CID 76420151
Sodium;2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid;iron(3+)
CID 156619721
Phenol, 2,2'-[1,4-butanediylbis(iminomethylene)]bis-
CID 12049163
2-[[5-[(2-Hydroxyphenyl)methylamino]pentylamino]methyl]phenol
CID 16078837

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid (CID 46891677) is 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid?
The InChIKey is JSDNXVMPVNBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c23-18-9-5-4-8-17(18)13-22(15-20(26)27)11-10-21(14-19(24)25)12-16-6-2-1-3-7-16/h1-9,23H,10-15H2,(H,24,25)(H,26,27).
What are the key properties of 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid?
2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid has a molecular weight of 372.42 g/mol, XLogP of 1.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 46891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).