ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate

C17H27NO3S — CID 102289128

IUPACethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
SMILESCCOC(=O)CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3S/c1-6-21-16(19)12-11-15(18-22(20)17(3,4)5)14-9-7-13(2)8-10-14/h7-10,15,18H,6,11-12H2,1-5H3/t15-,22?/m1/s1
InChIKeyNNKOZBAVAPNSTA-JGHKVMFLSA-N
MW325.47 g/mol
LogP3.43
Rot. Bonds7

About ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate

ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate (PubChem CID 102289128) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
PubChem CID102289128
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nameethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate
SMILESCCOC(=O)CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3S/c1-6-21-16(19)12-11-15(18-22(20)17(3,4)5)14-9-7-13(2)8-10-14/h7-10,15,18H,6,11-12H2,1-5H3/t15-,22?/m1/s1
InChIKeyNNKOZBAVAPNSTA-JGHKVMFLSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-4-[[(R)-tert-butylsulfinyl]amino]-4-phenylbutanoate
CID 71661762
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
CID 71661937
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 154643173
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
CID 158353438
diethyl (2S)-2-(4-methyl-N-(4-methylphenyl)anilino)pentanedioate
CID 162410505
methyl 3-(tert-butylsulfinylamino)-2-fluoro-3-(4-methylphenyl)propanoate
CID 122210222
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate?
The IUPAC name of ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate (CID 102289128) is ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate.
What is the SMILES notation for ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate?
The canonical SMILES for ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate is CCOC(=O)CC[C@@H](NS(=O)C(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate?
The InChIKey is NNKOZBAVAPNSTA-JGHKVMFLSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-6-21-16(19)12-11-15(18-22(20)17(3,4)5)14-9-7-13(2)8-10-14/h7-10,15,18H,6,11-12H2,1-5H3/t15-,22?/m1/s1.
What are the key properties of ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate?
ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate has a molecular weight of 325.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(tert-butylsulfinylamino)-4-(4-methylphenyl)butanoate is sourced from PubChem (CID 102289128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).