2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione

C12H22N4O8 — CID 174776175

IUPAC2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione
SMILESCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C5H9NO4.C4H6N2O2.C3H7NO2/c6-3(5(9)10)1-2-4(7)8;7-3-4(8)6-2-1-5-3;1-2(4)3(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,7)(H,6,8);2H,4H2,1H3,(H,5,6)
InChIKeyUFZYEWDIWYDPAR-UHFFFAOYSA-N
MW350.33 g/mol
LogP-3.09
Rot. Bonds5

About 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione

2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione (PubChem CID 174776175) has the molecular formula C12H22N4O8 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione.

Molecular Properties

Compound Name2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione
PubChem CID174776175
Molecular FormulaC12H22N4O8
Molecular Weight350.33 g/mol
Exact Mass350.14
IUPAC Name2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione
SMILESCC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C5H9NO4.C4H6N2O2.C3H7NO2/c6-3(5(9)10)1-2-4(7)8;7-3-4(8)6-2-1-5-3;1-2(4)3(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,7)(H,6,8);2H,4H2,1H3,(H,5,6)
InChIKeyUFZYEWDIWYDPAR-UHFFFAOYSA-N
XLogP-3.09
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 5-3.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione?
The IUPAC name of 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione (CID 174776175) is 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione.
What is the SMILES notation for 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione?
The canonical SMILES for 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione is CC(N)C(=O)O.NC(CCC(=O)O)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione?
The InChIKey is UFZYEWDIWYDPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.C4H6N2O2.C3H7NO2/c6-3(5(9)10)1-2-4(7)8;7-3-4(8)6-2-1-5-3;1-2(4)3(5)6/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,5,7)(H,6,8);2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione?
2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione has a molecular weight of 350.33 g/mol, XLogP of -3.09, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione is sourced from PubChem (CID 174776175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).