2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C21H32N4O6 — CID 24829231

IUPAC2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H32N4O6/c26-19(27)15-23-9-6-22(7-10-24(12-11-23)16-20(28)29)8-13-25(17-21(30)31)14-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyGQUJXGXJAOLYNX-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.34
Rot. Bonds11

About 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 24829231) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID24829231
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H32N4O6/c26-19(27)15-23-9-6-22(7-10-24(12-11-23)16-20(28)29)8-13-25(17-21(30)31)14-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,26,27)(H,28,29)(H,30,31)
InChIKeyGQUJXGXJAOLYNX-UHFFFAOYSA-N
XLogP-0.34
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 24829231) is 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CCN(CC(=O)O)Cc2ccccc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is GQUJXGXJAOLYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c26-19(27)15-23-9-6-22(7-10-24(12-11-23)16-20(28)29)8-13-25(17-21(30)31)14-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 436.51 g/mol, XLogP of -0.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[benzyl(carboxymethyl)amino]ethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 24829231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).