2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid

C20H32N4O16 — CID 22146509

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CC(=O)O)(CC(=O)O)NCC(=O)O
InChIInChI=1S/2C10H16N2O8/c13-6(14)1-10(2-7(15)16,12-4-9(19)20)5-11-3-8(17)18;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h11-12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyITBRPMIRSLKCOD-UHFFFAOYSA-N
MW584.49 g/mol
LogP-4.05
Rot. Bonds22

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid (PubChem CID 22146509) has the molecular formula C20H32N4O16 and a molecular weight of 584.49 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid
PubChem CID22146509
Molecular FormulaC20H32N4O16
Molecular Weight584.49 g/mol
Exact Mass584.18
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CC(=O)O)(CC(=O)O)NCC(=O)O
InChIInChI=1S/2C10H16N2O8/c13-6(14)1-10(2-7(15)16,12-4-9(19)20)5-11-3-8(17)18;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h11-12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyITBRPMIRSLKCOD-UHFFFAOYSA-N
XLogP-4.05
TPSA328.94 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 5-4.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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Related Compounds

sodium;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid;hydride
CID 173228651
2-[2-[bis(carboxymethyl)amino]ethylamino]acetic acid;copper
CID 155766345
tris(2-[bis(2-hydroxyethyl)amino]acetic acid);2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid
CID 173011257
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097
CID 176507832
CID 176507832
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid
CID 87184598

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid (CID 22146509) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=C(O)CNCC(CC(=O)O)(CC(=O)O)NCC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid?
The InChIKey is ITBRPMIRSLKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N2O8/c13-6(14)1-10(2-7(15)16,12-4-9(19)20)5-11-3-8(17)18;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h11-12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);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;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid has a molecular weight of 584.49 g/mol, XLogP of -4.05, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3-(carboxymethylamino)-3-[(carboxymethylamino)methyl]pentanedioic acid is sourced from PubChem (CID 22146509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).