2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid

C23H30N2O6 — CID 67702803

IUPAC2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
SMILESCCCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C23H30N2O6/c1-2-13-31-23(30)17-25(15-19-8-4-6-10-21(19)27)12-11-24(16-22(28)29)14-18-7-3-5-9-20(18)26/h3-10,26-27H,2,11-17H2,1H3,(H,28,29)
InChIKeyRVQZMOHYWCCLEV-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.44
Rot. Bonds13

About 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid

2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid (PubChem CID 67702803) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
PubChem CID67702803
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
SMILESCCCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C23H30N2O6/c1-2-13-31-23(30)17-25(15-19-8-4-6-10-21(19)27)12-11-24(16-22(28)29)14-18-7-3-5-9-20(18)26/h3-10,26-27H,2,11-17H2,1H3,(H,28,29)
InChIKeyRVQZMOHYWCCLEV-UHFFFAOYSA-N
XLogP2.44
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 57317146
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
2-[2-[[2-[6-(2-hydroxyphenyl)hexoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702831
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[butyl-[(2-hydroxyphenyl)methyl]amino]acetamide
CID 82978056
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
2-[2-methoxyethyl-[(2-prop-2-enylphenyl)methyl]amino]acetic acid
CID 167917208
2-[2-[[2-[1-(2-hydroxyphenyl)hexan-2-yloxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 67702833
3-[3-[[(2-butoxy-2-oxoethyl)-[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 130195993
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid (CID 67702803) is 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid is CCCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid?
The InChIKey is RVQZMOHYWCCLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-2-13-31-23(30)17-25(15-19-8-4-6-10-21(19)27)12-11-24(16-22(28)29)14-18-7-3-5-9-20(18)26/h3-10,26-27H,2,11-17H2,1H3,(H,28,29).
What are the key properties of 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid?
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 2.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 67702803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).