tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C16H22BrNO3S — CID 139886096

IUPACtert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(20)18-13(8-9-22-4)14(19)11-6-5-7-12(17)10-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyAXWISLTYZNIUHQ-ZDUSSCGKSA-N
MW388.33 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 139886096) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID139886096
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nametert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(20)18-13(8-9-22-4)14(19)11-6-5-7-12(17)10-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyAXWISLTYZNIUHQ-ZDUSSCGKSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
tert-butyl N-[(2S)-1-(3-ethylpent-1-yn-3-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 100996656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 139886096) is tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AXWISLTYZNIUHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-16(2,3)21-15(20)18-13(8-9-22-4)14(19)11-6-5-7-12(17)10-11/h5-7,10,13H,8-9H2,1-4H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 388.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139886096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).