tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate

C21H27NO3S — CID 11303314

IUPACtert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
SMILESCc1ccc([S@](=O)C[C@@](C)(NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-11-13-18(14-12-16)26(24)15-21(5,17-9-7-6-8-10-17)22-19(23)25-20(2,3)4/h6-14H,15H2,1-5H3,(H,22,23)/t21-,26-/m1/s1
InChIKeyOYVVZTOFVXHCOX-QFQXNSOFSA-N
MW373.52 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate (PubChem CID 11303314) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
PubChem CID11303314
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Nametert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
SMILESCc1ccc([S@](=O)C[C@@](C)(NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-11-13-18(14-12-16)26(24)15-21(5,17-9-7-6-8-10-17)22-19(23)25-20(2,3)4/h6-14H,15H2,1-5H3,(H,22,23)/t21-,26-/m1/s1
InChIKeyOYVVZTOFVXHCOX-QFQXNSOFSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
CID 101080145
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101182601
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[1-hydroxy-2-(4-hydroxyphenyl)propan-2-yl]carbamate
CID 70199501
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate (CID 11303314) is tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate is Cc1ccc([S@](=O)C[C@@](C)(NC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate?
The InChIKey is OYVVZTOFVXHCOX-QFQXNSOFSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-11-13-18(14-12-16)26(24)15-21(5,17-9-7-6-8-10-17)22-19(23)25-20(2,3)4/h6-14H,15H2,1-5H3,(H,22,23)/t21-,26-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate has a molecular weight of 373.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11303314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).