2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid

C12H24N4O4 — CID 70388141

IUPAC2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid
SMILESCCC1(N)C(N)NCCN1C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-2-12(14)11(13)15-6-7-16(12)8(10(19)20)4-3-5-9(17)18/h8,11,15H,2-7,13-14H2,1H3,(H,17,18)(H,19,20)
InChIKeyRROAJIASUAOKSW-UHFFFAOYSA-N
MW288.35 g/mol
LogP-1.05
Rot. Bonds7

About 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid

2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid (PubChem CID 70388141) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid.

Molecular Properties

Compound Name2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid
PubChem CID70388141
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid
SMILESCCC1(N)C(N)NCCN1C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H24N4O4/c1-2-12(14)11(13)15-6-7-16(12)8(10(19)20)4-3-5-9(17)18/h8,11,15H,2-7,13-14H2,1H3,(H,17,18)(H,19,20)
InChIKeyRROAJIASUAOKSW-UHFFFAOYSA-N
XLogP-1.05
TPSA141.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
4-(1,4-dicarboxybutyl)-3-methyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylic acid
CID 23209455
(2R)-2-[(3R)-3-(2-carboxyethyl)-2-oxopiperazin-1-yl]pentanedioic acid
CID 139911837
2-(2,2-dimethylpyrrolidin-1-yl)pentanoic acid
CID 83041929
2-[3-(2-carboxyethyl)-2-oxopiperazin-1-yl]butanedioic acid
CID 139913249
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168666180
2-(1,2-diaminocyclohexyl)hexanedioic acid
CID 141005769
2-(2-methylpyrrolidin-1-yl)pentanedioic acid
CID 79680347
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
3-(4-amino-1-methylpyrrolidin-3-yl)propanoic acid
CID 105435135
2-(1,1-diaminoethyl)hexanedioic acid
CID 174466559
5,5-dihydroxypentanoic acid
CID 57194054

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid?
The IUPAC name of 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid (CID 70388141) is 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid.
What is the SMILES notation for 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid?
The canonical SMILES for 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid is CCC1(N)C(N)NCCN1C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid?
The InChIKey is RROAJIASUAOKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4/c1-2-12(14)11(13)15-6-7-16(12)8(10(19)20)4-3-5-9(17)18/h8,11,15H,2-7,13-14H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid?
2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid has a molecular weight of 288.35 g/mol, XLogP of -1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diamino-2-ethylpiperazin-1-yl)hexanedioic acid is sourced from PubChem (CID 70388141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).