1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride

C8H22Cl3N3O2 — CID 173222742

IUPAC1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
SMILESCC(N)OC(=O)[C@@H](N)CCCCN.Cl.Cl.Cl
InChIInChI=1S/C8H19N3O2.3ClH/c1-6(10)13-8(12)7(11)4-2-3-5-9;;;/h6-7H,2-5,9-11H2,1H3;3*1H/t6?,7-;;;/m0.../s1
InChIKeyUAUPZHZWHJQXOP-OFMCSWGOSA-N
MW298.64 g/mol
LogP0.56
Rot. Bonds6

About 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride

1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride (PubChem CID 173222742) has the molecular formula C8H22Cl3N3O2 and a molecular weight of 298.64 g/mol. Its IUPAC name is 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride.

Molecular Properties

Compound Name1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
PubChem CID173222742
Molecular FormulaC8H22Cl3N3O2
Molecular Weight298.64 g/mol
Exact Mass297.08
IUPAC Name1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
SMILESCC(N)OC(=O)[C@@H](N)CCCCN.Cl.Cl.Cl
InChIInChI=1S/C8H19N3O2.3ClH/c1-6(10)13-8(12)7(11)4-2-3-5-9;;;/h6-7H,2-5,9-11H2,1H3;3*1H/t6?,7-;;;/m0.../s1
InChIKeyUAUPZHZWHJQXOP-OFMCSWGOSA-N
XLogP0.56
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
amino (2S)-2,6-diaminohexanoate
CID 18651785
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride?
The IUPAC name of 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride (CID 173222742) is 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride.
What is the SMILES notation for 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride?
The canonical SMILES for 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride is CC(N)OC(=O)[C@@H](N)CCCCN.Cl.Cl.Cl.
What is the InChIKey of 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride?
The InChIKey is UAUPZHZWHJQXOP-OFMCSWGOSA-N. The full InChI is InChI=1S/C8H19N3O2.3ClH/c1-6(10)13-8(12)7(11)4-2-3-5-9;;;/h6-7H,2-5,9-11H2,1H3;3*1H/t6?,7-;;;/m0.../s1.
What are the key properties of 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride?
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride has a molecular weight of 298.64 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride is sourced from PubChem (CID 173222742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).