tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate

C17H27NO3S — CID 10544071

IUPACtert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(SC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-12(2)15(18-16(19)21-17(3,4)5)11-22-14-9-7-13(20-6)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1
InChIKeyOJYUQTLPDDWPLW-OAHLLOKOSA-N
MW325.47 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate (PubChem CID 10544071) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
PubChem CID10544071
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
SMILESCOc1ccc(SC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO3S/c1-12(2)15(18-16(19)21-17(3,4)5)11-22-14-9-7-13(20-6)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1
InChIKeyOJYUQTLPDDWPLW-OAHLLOKOSA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828298
tert-butyl N-[(2S)-1-[(2,5-dimethoxyphenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 95770355
(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6992554
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate (CID 10544071) is tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate is COc1ccc(SC[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate?
The InChIKey is OJYUQTLPDDWPLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-12(2)15(18-16(19)21-17(3,4)5)11-22-14-9-7-13(20-6)8-10-14/h7-10,12,15H,11H2,1-6H3,(H,18,19)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate has a molecular weight of 325.47 g/mol, XLogP of 4.34, 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-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 10544071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).