ethyl (2S)-2,6-diaminohexanoate;hydrochloride

C8H19ClN2O2 — CID 18600938

IUPACethyl (2S)-2,6-diaminohexanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCCCN.Cl
InChIInChI=1S/C8H18N2O2.ClH/c1-2-12-8(11)7(10)5-3-4-6-9;/h7H,2-6,9-10H2,1H3;1H/t7-;/m0./s1
InChIKeySGEJVUZMEHMANQ-FJXQXJEOSA-N
MW210.70 g/mol
LogP0.43
Rot. Bonds6

About ethyl (2S)-2,6-diaminohexanoate;hydrochloride

ethyl (2S)-2,6-diaminohexanoate;hydrochloride (PubChem CID 18600938) has the molecular formula C8H19ClN2O2 and a molecular weight of 210.70 g/mol. Its IUPAC name is ethyl (2S)-2,6-diaminohexanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2,6-diaminohexanoate;hydrochloride
PubChem CID18600938
Molecular FormulaC8H19ClN2O2
Molecular Weight210.70 g/mol
Exact Mass210.11
IUPAC Nameethyl (2S)-2,6-diaminohexanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)CCCCN.Cl
InChIInChI=1S/C8H18N2O2.ClH/c1-2-12-8(11)7(10)5-3-4-6-9;/h7H,2-6,9-10H2,1H3;1H/t7-;/m0./s1
InChIKeySGEJVUZMEHMANQ-FJXQXJEOSA-N
XLogP0.43
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 50.43
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

Methyl L-lysinate dihydrochloride
CID 117778
octyl (2S)-2-aminobutanoate;hydrochloride
CID 71459087
L-Norvaline, ethyl ester, hydrochloride (1:1)
CID 12631224
O-Methyl-L-norleucine
CID 7018840
octyl (2R)-2-aminobutanoate;hydrochloride
CID 71457229
Methyl Aminolaurate
CID 11579518
Methyl 2-Aminodecanoate
CID 14482566
Ethyl 6-aminohexanoate
CID 406972
Methyl 2,6-diaminohexanoate
CID 102467
Methyl 2-aminohexanoate
CID 559296
Ethyl L-lysinate dihydrochloride
CID 107468
Ethyl 6-aminohexanoate hydrochloride
CID 458476

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6-diaminohexanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2,6-diaminohexanoate;hydrochloride (CID 18600938) is ethyl (2S)-2,6-diaminohexanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2,6-diaminohexanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2,6-diaminohexanoate;hydrochloride is CCOC(=O)[C@@H](N)CCCCN.Cl.
What is the InChIKey of ethyl (2S)-2,6-diaminohexanoate;hydrochloride?
The InChIKey is SGEJVUZMEHMANQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H18N2O2.ClH/c1-2-12-8(11)7(10)5-3-4-6-9;/h7H,2-6,9-10H2,1H3;1H/t7-;/m0./s1.
What are the key properties of ethyl (2S)-2,6-diaminohexanoate;hydrochloride?
ethyl (2S)-2,6-diaminohexanoate;hydrochloride has a molecular weight of 210.70 g/mol, XLogP of 0.43, 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;hydrochloride is sourced from PubChem (CID 18600938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).