ethyl (2R)-2,6-diaminohexanoate

C8H18N2O2 — CID 7018921

IUPACethyl (2R)-2,6-diaminohexanoate
SMILESCCOC(=O)[C@H](N)CCCCN
InChIInChI=1S/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/t7-/m1/s1
InChIKeyCZEPJJXZASVXQF-SSDOTTSWSA-N
MW174.24 g/mol
LogP0.01
Rot. Bonds6

About ethyl (2R)-2,6-diaminohexanoate

ethyl (2R)-2,6-diaminohexanoate (PubChem CID 7018921) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is ethyl (2R)-2,6-diaminohexanoate.

Molecular Properties

Compound Nameethyl (2R)-2,6-diaminohexanoate
PubChem CID7018921
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Nameethyl (2R)-2,6-diaminohexanoate
SMILESCCOC(=O)[C@H](N)CCCCN
InChIInChI=1S/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/t7-/m1/s1
InChIKeyCZEPJJXZASVXQF-SSDOTTSWSA-N
XLogP0.01
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.01
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 (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
amino (2S)-2,6-diaminohexanoate
CID 18651785
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2,6-diaminohexanoate?
The IUPAC name of ethyl (2R)-2,6-diaminohexanoate (CID 7018921) is ethyl (2R)-2,6-diaminohexanoate.
What is the SMILES notation for ethyl (2R)-2,6-diaminohexanoate?
The canonical SMILES for ethyl (2R)-2,6-diaminohexanoate is CCOC(=O)[C@H](N)CCCCN.
What is the InChIKey of ethyl (2R)-2,6-diaminohexanoate?
The InChIKey is CZEPJJXZASVXQF-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2,6-diaminohexanoate?
ethyl (2R)-2,6-diaminohexanoate has a molecular weight of 174.24 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2,6-diaminohexanoate is sourced from PubChem (CID 7018921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).