2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid

C12H21N3O6 — CID 15074370

IUPAC2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c16-10(17)7-14-4-1-13(2-5-14)3-6-15(8-11(18)19)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyPGXMPULSPCNYGT-UHFFFAOYSA-N
MW303.31 g/mol
LogP-1.84
Rot. Bonds9

About 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid

2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid (PubChem CID 15074370) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid
PubChem CID15074370
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c16-10(17)7-14-4-1-13(2-5-14)3-6-15(8-11(18)19)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyPGXMPULSPCNYGT-UHFFFAOYSA-N
XLogP-1.84
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Disodium
CID 636371
Hydroxyethylethylenediaminetriacetic acid
CID 8773
Disodium EDTA
CID 9839867
Ethylenediaminetetraacetic acid disodium salt
CID 9902403
Edta disodium
CID 44120005
Dota
CID 121841
Edetate Monocalcium
CID 25544
Ethylenediaminetetraacetic acid disodium
CID 9949814
Gadopentetic Acid
CID 6857474
Dihydrogen [[N,N'-ethylenebis[N-(carboxymethyl)glycinato]](4-)-N,N',O,O',ON,ON']nickelate(2-)
CID 33009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid (CID 15074370) is 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(CCN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is PGXMPULSPCNYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c16-10(17)7-14-4-1-13(2-5-14)3-6-15(8-11(18)19)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 303.31 g/mol, XLogP of -1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(carboxymethyl)amino]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 15074370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).