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

C22H40N4O9 — CID 10278870

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCCCN(CCCC)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C22H40N4O9/c1-3-5-7-26(8-6-4-2)18(27)13-24(15-20(30)31)11-9-23(14-19(28)29)10-12-25(16-21(32)33)17-22(34)35/h3-17H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyJFUNFQOLQRNIBF-UHFFFAOYSA-N
MW504.58 g/mol
LogP-0.34
Rot. Bonds22

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 10278870) has the molecular formula C22H40N4O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID10278870
Molecular FormulaC22H40N4O9
Molecular Weight504.58 g/mol
Exact Mass504.28
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCCCN(CCCC)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C22H40N4O9/c1-3-5-7-26(8-6-4-2)18(27)13-24(15-20(30)31)11-9-23(14-19(28)29)10-12-25(16-21(32)33)17-22(34)35/h3-17H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyJFUNFQOLQRNIBF-UHFFFAOYSA-N
XLogP-0.34
TPSA179.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 59126070
2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
3-[carboxymethyl-[2-(dipropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327106
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;icosakis(pentanoic acid)
CID 173206314
2-[di(pentadecyl)amino]acetic acid
CID 101313622
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[2-[(2-amino-2-oxoethyl)-butylamino]ethyl-[2-[(2-amino-2-oxoethyl)-propylamino]ethyl]amino]acetic acid
CID 153111880
3-(dipentylamino)-3-oxopropanoic acid
CID 55049301
Ca-DTPA
CID 86735184
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 10278870) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCCN(CCCC)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is JFUNFQOLQRNIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O9/c1-3-5-7-26(8-6-4-2)18(27)13-24(15-20(30)31)11-9-23(14-19(28)29)10-12-25(16-21(32)33)17-22(34)35/h3-17H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 504.58 g/mol, XLogP of -0.34, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10278870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).