[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride

C12H27Cl2NO6S2 — CID 175928528

IUPAC[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
SMILESCC(=O)OCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O.Cl.S.[Cl-]
InChIInChI=1S/C12H23NO6S.2ClH.H2S/c1-9(14)19-5-4-18-7-10(15)8-20(2)6-3-11(13)12(16)17;;;/h10-11,15H,3-8,13H2,1-2H3;2*1H;1H2/t10?,11-,20?;;;/m0.../s1
InChIKeyQBOIXGFRRXOZEX-KFCYOIJVSA-N
MW416.39 g/mol
LogP-3.48
Rot. Bonds11

About [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride

[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride (PubChem CID 175928528) has the molecular formula C12H27Cl2NO6S2 and a molecular weight of 416.39 g/mol. Its IUPAC name is [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride.

Molecular Properties

Compound Name[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
PubChem CID175928528
Molecular FormulaC12H27Cl2NO6S2
Molecular Weight416.39 g/mol
Exact Mass415.07
IUPAC Name[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
SMILESCC(=O)OCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O.Cl.S.[Cl-]
InChIInChI=1S/C12H23NO6S.2ClH.H2S/c1-9(14)19-5-4-18-7-10(15)8-20(2)6-3-11(13)12(16)17;;;/h10-11,15H,3-8,13H2,1-2H3;2*1H;1H2/t10?,11-,20?;;;/m0.../s1
InChIKeyQBOIXGFRRXOZEX-KFCYOIJVSA-N
XLogP-3.48
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-3.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium
CID 175928527
[(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
CID 175817235
4-acetyloxy-2-aminobutanoic acid;methanethiol
CID 87646885
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-amino-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448971
2-(2-methylpropoxy)ethyl acetate
CID 520944
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
2-[2-[2-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428226
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
(3S)-3-amino-4-[2-(2-methoxyethoxy)ethoxy]butan-2-one
CID 59672514
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
(2S)-2-aminopentanedioic acid;ethyl acetate
CID 159299141

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?
The IUPAC name of [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride (CID 175928528) is [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride.
What is the SMILES notation for [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?
The canonical SMILES for [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride is CC(=O)OCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O.Cl.S.[Cl-].
What is the InChIKey of [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?
The InChIKey is QBOIXGFRRXOZEX-KFCYOIJVSA-N. The full InChI is InChI=1S/C12H23NO6S.2ClH.H2S/c1-9(14)19-5-4-18-7-10(15)8-20(2)6-3-11(13)12(16)17;;;/h10-11,15H,3-8,13H2,1-2H3;2*1H;1H2/t10?,11-,20?;;;/m0.../s1.
What are the key properties of [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride?
[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride has a molecular weight of 416.39 g/mol, XLogP of -3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride is sourced from PubChem (CID 175928528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).