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

C21H34N4O16 — CID 87578927

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
SMILESCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8.C10H16N2O8/c1-21-11(20)7-13(6-10(18)19)3-2-12(4-8(14)15)5-9(16)17;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyBDYKXEHYVGGDSQ-UHFFFAOYSA-N
MW598.52 g/mol
LogP-4.05
Rot. Bonds22

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

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 87578927) has the molecular formula C21H34N4O16 and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
PubChem CID87578927
Molecular FormulaC21H34N4O16
Molecular Weight598.52 g/mol
Exact Mass598.20
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
SMILESCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C11H18N2O8.C10H16N2O8/c1-21-11(20)7-13(6-10(18)19)3-2-12(4-8(14)15)5-9(16)17;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyBDYKXEHYVGGDSQ-UHFFFAOYSA-N
XLogP-4.05
TPSA300.36 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 5-4.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

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
benzene;2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 158824868
2-[(2-methoxy-2-oxoethyl)-[2-[(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 23196993
methyl 2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 19426049
methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 139666753
2-[[6-[[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]methyl]piperidin-2-yl]methyl-(carboxymethyl)amino]acetic acid
CID 123764084
6-[bis(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 86014416
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
methyl 2-[bis[2-(diethylamino)ethyl]amino]acetate
CID 142240195
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid (CID 87578927) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is COC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
The InChIKey is BDYKXEHYVGGDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O8.C10H16N2O8/c1-21-11(20)7-13(6-10(18)19)3-2-12(4-8(14)15)5-9(16)17;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 598.52 g/mol, XLogP of -4.05, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 87578927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).