2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid

C9H18N4O4 — CID 174670395

IUPAC2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid
SMILESNC(CCN(C(=O)O)N1CCNCC1)C(=O)O
InChIInChI=1S/C9H18N4O4/c10-7(8(14)15)1-4-13(9(16)17)12-5-2-11-3-6-12/h7,11H,1-6,10H2,(H,14,15)(H,16,17)
InChIKeyZKNATQLFOFRYSG-UHFFFAOYSA-N
MW246.27 g/mol
LogP-1.41
Rot. Bonds5

About 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid

2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid (PubChem CID 174670395) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid
PubChem CID174670395
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid
SMILESNC(CCN(C(=O)O)N1CCNCC1)C(=O)O
InChIInChI=1S/C9H18N4O4/c10-7(8(14)15)1-4-13(9(16)17)12-5-2-11-3-6-12/h7,11H,1-6,10H2,(H,14,15)(H,16,17)
InChIKeyZKNATQLFOFRYSG-UHFFFAOYSA-N
XLogP-1.41
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[carboxy(morpholin-4-yl)amino]butanoic acid
CID 174670355
2-amino-4-[carboxy-(4-methylpiperazin-1-yl)amino]butanoic acid
CID 67154957
2-amino-4-oxo-4-piperazin-1-ylbutanoic acid
CID 70945873
(2S)-2-amino-3-[carboxy-(4-methylpiperazin-1-yl)amino]propanoic acid
CID 174812533
2,3-diaminopropanoic acid;2-piperazin-1-ylacetic acid
CID 69404702
(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078
(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid
CID 67155036
1-benzyl-1-piperazin-1-ylurea
CID 155292874
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-aminopentanedioic acid;piperidine
CID 19704542
2-amino-4-[methyl(2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 63211113
(2R)-2-amino-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 165445053

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid (CID 174670395) is 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid is NC(CCN(C(=O)O)N1CCNCC1)C(=O)O.
What is the InChIKey of 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid?
The InChIKey is ZKNATQLFOFRYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O4/c10-7(8(14)15)1-4-13(9(16)17)12-5-2-11-3-6-12/h7,11H,1-6,10H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid?
2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid has a molecular weight of 246.27 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[carboxy(piperazin-1-yl)amino]butanoic acid is sourced from PubChem (CID 174670395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).