2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate

C11H16N3O7-3 — CID 23526104

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
SMILESCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19N3O7/c1-12-8(15)4-13(5-9(16)17)2-3-14(6-10(18)19)7-11(20)21/h2-7H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H,20,21)/p-3
InChIKeyZPYJATAERXMSTB-UHFFFAOYSA-K
MW302.26 g/mol
LogP-6.41
Rot. Bonds11

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate (PubChem CID 23526104) has the molecular formula C11H16N3O7-3 and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
PubChem CID23526104
Molecular FormulaC11H16N3O7-3
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
SMILESCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H19N3O7/c1-12-8(15)4-13(5-9(16)17)2-3-14(6-10(18)19)7-11(20)21/h2-7H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H,20,21)/p-3
InChIKeyZPYJATAERXMSTB-UHFFFAOYSA-K
XLogP-6.41
TPSA155.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-6.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);dihydrate
CID 155903232
pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
CID 18790990
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172642988
copper;dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 138756764

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate (CID 23526104) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate is CNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
The InChIKey is ZPYJATAERXMSTB-UHFFFAOYSA-K. The full InChI is InChI=1S/C11H19N3O7/c1-12-8(15)4-13(5-9(16)17)2-3-14(6-10(18)19)7-11(20)21/h2-7H2,1H3,(H,12,15)(H,16,17)(H,18,19)(H,20,21)/p-3.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate has a molecular weight of 302.26 g/mol, XLogP of -6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 23526104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).