2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C20H22N4O8 — CID 14975255

IUPAC2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
InChIInChI=1S/C20H22N4O8/c25-17(26)9-23(10-18(27)28)7-13-3-1-5-15(21-13)16-6-2-4-14(22-16)8-24(11-19(29)30)12-20(31)32/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyKGOHYDSIRHJRFE-UHFFFAOYSA-N
MW446.42 g/mol
LogP0.09
Rot. Bonds13

About 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 14975255) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID14975255
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1
InChIInChI=1S/C20H22N4O8/c25-17(26)9-23(10-18(27)28)7-13-3-1-5-15(21-13)16-6-2-4-14(22-16)8-24(11-19(29)30)12-20(31)32/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyKGOHYDSIRHJRFE-UHFFFAOYSA-N
XLogP0.09
TPSA181.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 14975255) is 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cccc(-c2cccc(CN(CC(=O)O)CC(=O)O)n2)n1.
What is the InChIKey of 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is KGOHYDSIRHJRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8/c25-17(26)9-23(10-18(27)28)7-13-3-1-5-15(21-13)16-6-2-4-14(22-16)8-24(11-19(29)30)12-20(31)32/h1-6H,7-12H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 446.42 g/mol, XLogP of 0.09, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 14975255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).