(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine

C18H33NO2SSi — CID 54752710

IUPAC(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine
SMILESCS(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1
InChIInChI=1S/C18H33NO2SSi/c1-18(2,3)23(5,6)21-15-17(12-13-22(4)20)19-14-16-10-8-7-9-11-16/h7-11,17,19H,12-15H2,1-6H3/t17-,22?/m0/s1
InChIKeyUMXDIQXXHWSAFA-LBOXEOMUSA-N
MW355.62 g/mol
LogP3.94
Rot. Bonds9

About (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine

(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine (PubChem CID 54752710) has the molecular formula C18H33NO2SSi and a molecular weight of 355.62 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine
PubChem CID54752710
Molecular FormulaC18H33NO2SSi
Molecular Weight355.62 g/mol
Exact Mass355.20
IUPAC Name(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine
SMILESCS(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1
InChIInChI=1S/C18H33NO2SSi/c1-18(2,3)23(5,6)21-15-17(12-13-22(4)20)19-14-16-10-8-7-9-11-16/h7-11,17,19H,12-15H2,1-6H3/t17-,22?/m0/s1
InChIKeyUMXDIQXXHWSAFA-LBOXEOMUSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propan-2-amine
CID 101474100
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
tert-butyl-[(2R,3R)-2,3-dichloro-5-phenylpentoxy]-dimethylsilane
CID 86287443
(2R)-N-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoropentan-1-amine
CID 71761913
2-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypentanoic acid
CID 174601955
N-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
(2R,3S,4S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-4-(2-trimethylsilylethynyl)heptan-3-amine
CID 15530571
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
(2S,3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-amine
CID 46237115

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine?
The IUPAC name of (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine (CID 54752710) is (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine?
The canonical SMILES for (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine is CS(=O)CC[C@@H](CO[Si](C)(C)C(C)(C)C)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine?
The InChIKey is UMXDIQXXHWSAFA-LBOXEOMUSA-N. The full InChI is InChI=1S/C18H33NO2SSi/c1-18(2,3)23(5,6)21-15-17(12-13-22(4)20)19-14-16-10-8-7-9-11-16/h7-11,17,19H,12-15H2,1-6H3/t17-,22?/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine?
(2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine has a molecular weight of 355.62 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 54752710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).