2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

C21H26N2O6 — CID 57317146

IUPAC2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCNCC(=O)OCCc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C21H26N2O6/c24-18-7-3-1-5-16(18)9-12-29-21(28)13-22-10-11-23(15-20(26)27)14-17-6-2-4-8-19(17)25/h1-8,22,24-25H,9-15H2,(H,26,27)
InChIKeySOWQUVYMFLYXPA-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.36
Rot. Bonds12

About 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 57317146) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID57317146
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(CCNCC(=O)OCCc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C21H26N2O6/c24-18-7-3-1-5-16(18)9-12-29-21(28)13-22-10-11-23(15-20(26)27)14-17-6-2-4-8-19(17)25/h1-8,22,24-25H,9-15H2,(H,26,27)
InChIKeySOWQUVYMFLYXPA-UHFFFAOYSA-N
XLogP1.36
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 57317146) is 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is O=C(O)CN(CCNCC(=O)OCCc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is SOWQUVYMFLYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c24-18-7-3-1-5-16(18)9-12-29-21(28)13-22-10-11-23(15-20(26)27)14-17-6-2-4-8-19(17)25/h1-8,22,24-25H,9-15H2,(H,26,27).
What are the key properties of 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 1.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-(2-hydroxyphenyl)ethoxy]-2-oxoethyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 57317146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).