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

C15H20N2O6 — CID 560964

IUPAC2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyJUQMLGRFOBOBBJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.04
Rot. Bonds11

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

2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 560964) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID560964
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyJUQMLGRFOBOBBJ-UHFFFAOYSA-N
XLogP0.04
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 560964) is 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is JUQMLGRFOBOBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 324.33 g/mol, XLogP of 0.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 560964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).