methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate

C15H22BrNO3S — CID 66579814

IUPACmethyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C15H22BrNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3/t15-,21?/m0/s1
InChIKeyVWASCVWHZIJNPP-ZDGMYTEDSA-N
MW376.32 g/mol
LogP3.28
Rot. Bonds5

About methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate

methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate (PubChem CID 66579814) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
PubChem CID66579814
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Namemethyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
SMILESCOC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C15H22BrNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3/t15-,21?/m0/s1
InChIKeyVWASCVWHZIJNPP-ZDGMYTEDSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
CID 90797903
(R)-N-[(4S)-2-(3-bromophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 91380408
[2-(3-bromophenyl)-2-(tert-butylsulfinylamino)propyl] formate
CID 129087787
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
methyl 5-(2-bromophenyl)-3-(tert-butylsulfinylamino)-3-(3-fluorophenyl)pentanoate
CID 59152402
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
CID 158444474
CID 158444474
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate?
The IUPAC name of methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate (CID 66579814) is methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate is COC(=O)C[C@](C)(NS(=O)C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate?
The InChIKey is VWASCVWHZIJNPP-ZDGMYTEDSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-14(2,3)21(19)17-15(4,10-13(18)20-5)11-7-6-8-12(16)9-11/h6-9,17H,10H2,1-5H3/t15-,21?/m0/s1.
What are the key properties of methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate?
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate has a molecular weight of 376.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate is sourced from PubChem (CID 66579814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).