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

C16H34N6O6 — CID 158264898

IUPACbis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/2C6H14N2O2.C4H6N2O2/c2*7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h2*5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t2*5-;/m00./s1
InChIKeyGIHXFGWCRXWLBP-MDTVQASCSA-N
MW406.48 g/mol
LogP-2.71
Rot. Bonds10

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

bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione (PubChem CID 158264898) has the molecular formula C16H34N6O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione.

Molecular Properties

Compound Namebis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
PubChem CID158264898
Molecular FormulaC16H34N6O6
Molecular Weight406.48 g/mol
Exact Mass406.25
IUPAC Namebis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/2C6H14N2O2.C4H6N2O2/c2*7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h2*5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t2*5-;/m00./s1
InChIKeyGIHXFGWCRXWLBP-MDTVQASCSA-N
XLogP-2.71
TPSA236.88 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
CID 175430973
(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
CID 67413612
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione?
The IUPAC name of bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione (CID 158264898) is bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione.
What is the SMILES notation for bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione?
The canonical SMILES for bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione is NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione?
The InChIKey is GIHXFGWCRXWLBP-MDTVQASCSA-N. The full InChI is InChI=1S/2C6H14N2O2.C4H6N2O2/c2*7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3/h2*5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8)/t2*5-;/m00./s1.
What are the key properties of bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione?
bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione has a molecular weight of 406.48 g/mol, XLogP of -2.71, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione is sourced from PubChem (CID 158264898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).