ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride

C8H22Cl2N2O3 — CID 176886199

IUPACethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)CCCCN.Cl.Cl.O
InChIInChI=1S/C8H18N2O2.2ClH.H2O/c1-2-12-8(11)7(10)5-3-4-6-9;;;/h7H,2-6,9-10H2,1H3;2*1H;1H2/t7-;;;/m0.../s1
InChIKeyZZEMUPDGONMGDB-QTPLPEIMSA-N
MW265.18 g/mol
LogP0.02
Rot. Bonds6

About ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride

ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride (PubChem CID 176886199) has the molecular formula C8H22Cl2N2O3 and a molecular weight of 265.18 g/mol. Its IUPAC name is ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
PubChem CID176886199
Molecular FormulaC8H22Cl2N2O3
Molecular Weight265.18 g/mol
Exact Mass264.10
IUPAC Nameethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)CCCCN.Cl.Cl.O
InChIInChI=1S/C8H18N2O2.2ClH.H2O/c1-2-12-8(11)7(10)5-3-4-6-9;;;/h7H,2-6,9-10H2,1H3;2*1H;1H2/t7-;;;/m0.../s1
InChIKeyZZEMUPDGONMGDB-QTPLPEIMSA-N
XLogP0.02
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2,6-diaminohexanoate
CID 7018921
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
3-methylbutyl 2,6-diaminohexanoate
CID 142497422

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride?
The IUPAC name of ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride (CID 176886199) is ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride.
What is the SMILES notation for ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride?
The canonical SMILES for ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride is CCOC(=O)[C@@H](N)CCCCN.Cl.Cl.O.
What is the InChIKey of ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride?
The InChIKey is ZZEMUPDGONMGDB-QTPLPEIMSA-N. The full InChI is InChI=1S/C8H18N2O2.2ClH.H2O/c1-2-12-8(11)7(10)5-3-4-6-9;;;/h7H,2-6,9-10H2,1H3;2*1H;1H2/t7-;;;/m0.../s1.
What are the key properties of ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride?
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride has a molecular weight of 265.18 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride is sourced from PubChem (CID 176886199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).