2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid

C19H33N3O10 — CID 159214529

IUPAC2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid
SMILESCC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H33N3O10/c1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30/h14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLJIFYFJKHCFRRV-UHFFFAOYSA-N
MW463.48 g/mol
LogP-1.18
Rot. Bonds19

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid (PubChem CID 159214529) has the molecular formula C19H33N3O10 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid
PubChem CID159214529
Molecular FormulaC19H33N3O10
Molecular Weight463.48 g/mol
Exact Mass463.22
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid
SMILESCC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H33N3O10/c1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30/h14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyLJIFYFJKHCFRRV-UHFFFAOYSA-N
XLogP-1.18
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-[2-[2-(2-hydroxypropoxy)propoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 87901439
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[2-[2-[[2-[2-[2-[2-[2-[bis(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetyl]oxyethoxy]-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl-(carboxymethyl)amino]acetic acid
CID 89339466
2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 19388423
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
CID 21478019
sodium;2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;hydride
CID 173065893
2-[2-[carboxymethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-(3-methylbutanoyloxy)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163921908
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbamic acid
CID 146494251

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid (CID 159214529) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid is CC(C)COC(=O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid?
The InChIKey is LJIFYFJKHCFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O10/c1-14(2)13-32-19(31)3-4-20(9-15(23)24)5-6-21(10-16(25)26)7-8-22(11-17(27)28)12-18(29)30/h14H,3-13H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid has a molecular weight of 463.48 g/mol, XLogP of -1.18, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 159214529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).