tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate

C26H34N2O4S — CID 22854857

IUPACtert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1ccccc1CC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4S/c1-25(2,3)28-23(30)20-15-11-10-12-18(20)16-22(29)21(27-24(31)32-26(4,5)6)17-33-19-13-8-7-9-14-19/h7-15,21H,16-17H2,1-6H3,(H,27,31)(H,28,30)/t21-/m0/s1
InChIKeyQMILUOULLOWILO-NRFANRHFSA-N
MW470.64 g/mol
LogP5.01
Rot. Bonds8

About tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 22854857) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID22854857
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Nametert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1ccccc1CC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O4S/c1-25(2,3)28-23(30)20-15-11-10-12-18(20)16-22(29)21(27-24(31)32-26(4,5)6)17-33-19-13-8-7-9-14-19/h7-15,21H,16-17H2,1-6H3,(H,27,31)(H,28,30)/t21-/m0/s1
InChIKeyQMILUOULLOWILO-NRFANRHFSA-N
XLogP5.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-naphthalen-1-ylsulfanyl-1-oxopropan-2-yl]carbamate
CID 10675947
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoyl]amino]-3-phenylpropanoate
CID 102311888
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylsulfanylbutanoic acid
CID 23446086
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-phenylsulfanylpropan-2-yl]carbamate
CID 23540176
(2S)-3-(2-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762267
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-phenyl-3-phenylsulfanylpropan-2-yl]amino]butan-2-yl]carbamate
CID 11575853
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate (CID 22854857) is tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate is CC(C)(C)NC(=O)c1ccccc1CC(=O)[C@H](CSc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is QMILUOULLOWILO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-25(2,3)28-23(30)20-15-11-10-12-18(20)16-22(29)21(27-24(31)32-26(4,5)6)17-33-19-13-8-7-9-14-19/h7-15,21H,16-17H2,1-6H3,(H,27,31)(H,28,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 470.64 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-oxo-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 22854857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).