1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride

C11H25ClN2O2S — CID 88724618

IUPAC1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride
SMILESCCCCCC(N)OC(=O)[C@@H](N)CSCC.Cl
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-5-6-7-10(13)15-11(14)9(12)8-16-4-2;/h9-10H,3-8,12-13H2,1-2H3;1H/t9-,10?;/m0./s1
InChIKeyQIXWVQJHICLQGI-KKFCBZOWSA-N
MW284.85 g/mol
LogP1.90
Rot. Bonds9

About 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride

1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride (PubChem CID 88724618) has the molecular formula C11H25ClN2O2S and a molecular weight of 284.85 g/mol. Its IUPAC name is 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride.

Molecular Properties

Compound Name1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride
PubChem CID88724618
Molecular FormulaC11H25ClN2O2S
Molecular Weight284.85 g/mol
Exact Mass284.13
IUPAC Name1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride
SMILESCCCCCC(N)OC(=O)[C@@H](N)CSCC.Cl
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-5-6-7-10(13)15-11(14)9(12)8-16-4-2;/h9-10H,3-8,12-13H2,1-2H3;1H/t9-,10?;/m0./s1
InChIKeyQIXWVQJHICLQGI-KKFCBZOWSA-N
XLogP1.90
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 51.90
H-Bond Donors ≤ 52
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

bis(1-aminodecyl) oxalate
CID 174693733
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
(2R)-2-amino-N-butyl-3-ethylsulfanylpropanamide
CID 13059403
3-aminooctan-2-one;hydrochloride
CID 13478908
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
tris(1-aminohexyl) phosphite
CID 87256127
2-aminododecanamide;hydrochloride
CID 14881390
(2S)-2-amino-N-(1-ethylsulfanylpropan-2-yl)hexanamide
CID 103831790
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(1-amino-6-methylheptyl) pentanoate
CID 174993094
1-aminobutyl acetate
CID 22643639
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961

Frequently Asked Questions

What is the IUPAC name of 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride?
The IUPAC name of 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride (CID 88724618) is 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride.
What is the SMILES notation for 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride?
The canonical SMILES for 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride is CCCCCC(N)OC(=O)[C@@H](N)CSCC.Cl.
What is the InChIKey of 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride?
The InChIKey is QIXWVQJHICLQGI-KKFCBZOWSA-N. The full InChI is InChI=1S/C11H24N2O2S.ClH/c1-3-5-6-7-10(13)15-11(14)9(12)8-16-4-2;/h9-10H,3-8,12-13H2,1-2H3;1H/t9-,10?;/m0./s1.
What are the key properties of 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride?
1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride has a molecular weight of 284.85 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexyl (2R)-2-amino-3-ethylsulfanylpropanoate;hydrochloride is sourced from PubChem (CID 88724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).