2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione

C8H15N3O5 — CID 67413612

IUPAC2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
SMILESNC(CCO)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C4H6N2O2.C4H9NO3/c7-3-4(8)6-2-1-5-3;5-3(1-2-6)4(7)8/h1-2H2,(H,5,7)(H,6,8);3,6H,1-2,5H2,(H,7,8)
InChIKeyKARCXTADNKQCBE-UHFFFAOYSA-N
MW233.22 g/mol
LogP-2.99
Rot. Bonds3

About 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione

2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione (PubChem CID 67413612) has the molecular formula C8H15N3O5 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione.

Molecular Properties

Compound Name2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
PubChem CID67413612
Molecular FormulaC8H15N3O5
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
SMILESNC(CCO)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C4H6N2O2.C4H9NO3/c7-3-4(8)6-2-1-5-3;5-3(1-2-6)4(7)8/h1-2H2,(H,5,7)(H,6,8);3,6H,1-2,5H2,(H,7,8)
InChIKeyKARCXTADNKQCBE-UHFFFAOYSA-N
XLogP-2.99
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;2-aminopropanoic acid;piperazine-2,3-dione
CID 174776175
bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
CID 158264898
(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione
CID 67023954
2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
CID 175430973
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-4-hydroxybutanoic acid;3-aminooxolan-2-one;dihydrochloride
CID 161206494
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2S)-2-Amino-4-selanylbutanoic acid
CID 15894949
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;pyrrolidin-2-one
CID 70013185
(2S)-2-aminopentanedioic acid;chromium
CID 87792997

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione?
The IUPAC name of 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione (CID 67413612) is 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione.
What is the SMILES notation for 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione?
The canonical SMILES for 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione is NC(CCO)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione?
The InChIKey is KARCXTADNKQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2.C4H9NO3/c7-3-4(8)6-2-1-5-3;5-3(1-2-6)4(7)8/h1-2H2,(H,5,7)(H,6,8);3,6H,1-2,5H2,(H,7,8).
What are the key properties of 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione?
2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione has a molecular weight of 233.22 g/mol, XLogP of -2.99, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione is sourced from PubChem (CID 67413612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).