2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid

C22H23F3N2O6 — CID 121305562

IUPAC2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1OC(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C22H23F3N2O6/c23-22(24,25)21(32)33-18-9-5-4-8-17(18)13-27(15-20(30)31)11-10-26(14-19(28)29)12-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,28,29)(H,30,31)
InChIKeyHYVISDRCFBWUIX-UHFFFAOYSA-N
MW468.43 g/mol
LogP2.63
Rot. Bonds12

About 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid

2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid (PubChem CID 121305562) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid
PubChem CID121305562
Molecular FormulaC22H23F3N2O6
Molecular Weight468.43 g/mol
Exact Mass468.15
IUPAC Name2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1OC(=O)C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C22H23F3N2O6/c23-22(24,25)21(32)33-18-9-5-4-8-17(18)13-27(15-20(30)31)11-10-26(14-19(28)29)12-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,28,29)(H,30,31)
InChIKeyHYVISDRCFBWUIX-UHFFFAOYSA-N
XLogP2.63
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid (CID 121305562) is 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1OC(=O)C(F)(F)F)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid?
The InChIKey is HYVISDRCFBWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6/c23-22(24,25)21(32)33-18-9-5-4-8-17(18)13-27(15-20(30)31)11-10-26(14-19(28)29)12-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid?
2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid has a molecular weight of 468.43 g/mol, XLogP of 2.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[carboxymethyl-[[2-(2,2,2-trifluoroacetyl)oxyphenyl]methyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 121305562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).