methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

C13H20BrNO3S2 — CID 59764170

IUPACmethyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C13H20BrNO3S2/c1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10/h6,8,15H,7H2,1-5H3/t13-,20+/m0/s1
InChIKeyOZXWDHJWUUVVFL-RNODOKPDSA-N
MW382.35 g/mol
LogP3.34
Rot. Bonds5

About methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (PubChem CID 59764170) has the molecular formula C13H20BrNO3S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
PubChem CID59764170
Molecular FormulaC13H20BrNO3S2
Molecular Weight382.35 g/mol
Exact Mass381.01
IUPAC Namemethyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCOC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cs1
InChIInChI=1S/C13H20BrNO3S2/c1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10/h6,8,15H,7H2,1-5H3/t13-,20+/m0/s1
InChIKeyOZXWDHJWUUVVFL-RNODOKPDSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 158444474
CID 158444474
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
(S)-N-[(4-bromothiophen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 163224948
tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 88589033
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
CID 90797903
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
2-(4-bromothiophen-2-yl)-2-methylpropanenitrile
CID 83711404
4-bromo-2-tert-butylthiophene
CID 20594406

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The IUPAC name of methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (CID 59764170) is methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is COC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cc(Br)cs1.
What is the InChIKey of methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The InChIKey is OZXWDHJWUUVVFL-RNODOKPDSA-N. The full InChI is InChI=1S/C13H20BrNO3S2/c1-12(2,3)20(17)15-13(4,7-11(16)18-5)10-6-9(14)8-19-10/h6,8,15H,7H2,1-5H3/t13-,20+/m0/s1.
What are the key properties of methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate has a molecular weight of 382.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is sourced from PubChem (CID 59764170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).