2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane

C16H31N3O7 — CID 144635961

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
SMILESCC.CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25N3O7.C2H6/c1-2-15(7-8-18)3-4-16(9-12(19)20)5-6-17(10-13(21)22)11-14(23)24;1-2/h8H,2-7,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24);1-2H3
InChIKeyLRNNUKJTZPOWRB-UHFFFAOYSA-N
MW377.44 g/mol
LogP-0.61
Rot. Bonds15

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane (PubChem CID 144635961) has the molecular formula C16H31N3O7 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
PubChem CID144635961
Molecular FormulaC16H31N3O7
Molecular Weight377.44 g/mol
Exact Mass377.22
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
SMILESCC.CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25N3O7.C2H6/c1-2-15(7-8-18)3-4-16(9-12(19)20)5-6-17(10-13(21)22)11-14(23)24;1-2/h8H,2-7,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24);1-2H3
InChIKeyLRNNUKJTZPOWRB-UHFFFAOYSA-N
XLogP-0.61
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-(2-oxoethyl)amino]acetic acid
CID 57165525
2-[2-[carboxymethyl(2-oxoethyl)amino]ethyl-[2-[2-oxoethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;ethane;propane
CID 171546032
2-[2-[2-(diethylamino)ethyl-ethylamino]ethyl-ethylamino]acetaldehyde
CID 54349726
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
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-[[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]acetyl]-methylamino]acetic acid
CID 143021592
2-[2-[2-[2-[carboxymethyl(ethyl)amino]ethyl-[2-oxo-2-(propylamino)ethyl]amino]ethyl-(2-oxoethyl)amino]ethylamino]acetic acid
CID 122518440
2-[benzyl(carboxymethyl)amino]acetic acid;2-[ethyl(2-hydroxyethyl)amino]acetaldehyde;iron(2+);methanol
CID 176645053
2-[2-[2-[2-[bis(2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
CID 145210953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane (CID 144635961) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane is CC.CCN(CC=O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane?
The InChIKey is LRNNUKJTZPOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O7.C2H6/c1-2-15(7-8-18)3-4-16(9-12(19)20)5-6-17(10-13(21)22)11-14(23)24;1-2/h8H,2-7,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24);1-2H3.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane has a molecular weight of 377.44 g/mol, XLogP of -0.61, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane is sourced from PubChem (CID 144635961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).