2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

C23H39NO5S2 — CID 66586574

IUPAC2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CSCCC(N)C(=O)O
InChIInChI=1S/C18H28O3S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)
InChIKeyYIFVIPYAESAEJV-UHFFFAOYSA-N
MW473.70 g/mol
LogP4.61
Rot. Bonds14

About 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole

2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (PubChem CID 66586574) has the molecular formula C23H39NO5S2 and a molecular weight of 473.70 g/mol. Its IUPAC name is 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
PubChem CID66586574
Molecular FormulaC23H39NO5S2
Molecular Weight473.70 g/mol
Exact Mass473.23
IUPAC Name2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CSCCC(N)C(=O)O
InChIInChI=1S/C18H28O3S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)
InChIKeyYIFVIPYAESAEJV-UHFFFAOYSA-N
XLogP4.61
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-ethylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67575073
2-amino-3-(carboxymethylsulfanyl)propanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66608230
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
CID 67943301

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The IUPAC name of 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole (CID 66586574) is 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole.
What is the SMILES notation for 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The canonical SMILES for 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
The InChIKey is YIFVIPYAESAEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C5H11NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-9-3-2-4(6)5(7)8/h9-10,13,15H,3-8,11-12,14H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole?
2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole has a molecular weight of 473.70 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanylbutanoic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 66586574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).