3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

C12H20N2O8 — CID 544630

IUPAC3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyIZQWNOQOAFSHOK-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.29
Rot. Bonds13

About 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (PubChem CID 544630) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
PubChem CID544630
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyIZQWNOQOAFSHOK-UHFFFAOYSA-N
XLogP-1.29
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Diethylenetriaminepentaacetic acid
CID 3053
1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
CID 20442
Beta-Alanine Diacetic Acid
CID 535795
Ethylenediaminetetrapropionic acid
CID 105878
Pentetate
CID 4436967
Glycine, N,N'-(1,2-dimethyl-1,2-ethanediyl)bis(N-(carboxymethyl)-
CID 17156
2,2',2'',2'''-(1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetrayl)tetraacetic acid
CID 10180281
Ethylenediaminetetraacetic-d12 acid
CID 16213435
Ethylenediaminetetraacetic acid-d4
CID 16217600
1,4,7,10-Tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane
CID 10695279
Edetic acid dihydrate
CID 22141944

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (CID 544630) is 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The InChIKey is IZQWNOQOAFSHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid has a molecular weight of 320.30 g/mol, XLogP of -1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 544630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).