(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione

C10H20N4O4 — CID 70185036

IUPAC(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione
SMILESNCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C6H14N2O2.C4H6N2O2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t5-;/m0./s1
InChIKeyJCJBUDZVGZBJNQ-JEDNCBNOSA-N
MW260.29 g/mol
LogP-2.24
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione

(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione (PubChem CID 70185036) has the molecular formula C10H20N4O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione
PubChem CID70185036
Molecular FormulaC10H20N4O4
Molecular Weight260.29 g/mol
Exact Mass260.15
IUPAC Name(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione
SMILESNCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C6H14N2O2.C4H6N2O2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t5-;/m0./s1
InChIKeyJCJBUDZVGZBJNQ-JEDNCBNOSA-N
XLogP-2.24
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione (CID 70185036) is (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione is NCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione?
The InChIKey is JCJBUDZVGZBJNQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C4H6N2O2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione?
(2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione has a molecular weight of 260.29 g/mol, XLogP of -2.24, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;piperazine-2,3-dione is sourced from PubChem (CID 70185036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).