(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione

C10H17N3O4 — CID 68820431

IUPAC(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione
SMILESNCCCC[C@H](N)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C6H14N2O2.C4H3NO2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4(7)5-3/h5H,1-4,7-8H2,(H,9,10);1-2H,(H,5,6,7)/t5-;/m0./s1
InChIKeyLUIMYTKQMXOAPH-JEDNCBNOSA-N
MW243.26 g/mol
LogP-1.27
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione

(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione (PubChem CID 68820431) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione
PubChem CID68820431
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione
SMILESNCCCC[C@H](N)C(=O)O.O=C1C=CC(=O)N1
InChIInChI=1S/C6H14N2O2.C4H3NO2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4(7)5-3/h5H,1-4,7-8H2,(H,9,10);1-2H,(H,5,6,7)/t5-;/m0./s1
InChIKeyLUIMYTKQMXOAPH-JEDNCBNOSA-N
XLogP-1.27
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

H-Lys(crotonyl)-OH
CID 91811002
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 176207459
2-Amino-6-(prop-2-enoylamino)hexanoic acid
CID 324201
epsilon-Maleimido-lysine
CID 90785740
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione (CID 68820431) is (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione is NCCCC[C@H](N)C(=O)O.O=C1C=CC(=O)N1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione?
The InChIKey is LUIMYTKQMXOAPH-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C4H3NO2/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4(7)5-3/h5H,1-4,7-8H2,(H,9,10);1-2H,(H,5,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione?
(2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione has a molecular weight of 243.26 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;pyrrole-2,5-dione is sourced from PubChem (CID 68820431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).