tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate

C18H26F2N2O3S — CID 86956683

IUPACtert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)c1ccc(SC(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26F2N2O3S/c1-11(2)14(22-17(24)25-18(3,4)5)10-21-15(23)12-6-8-13(9-7-12)26-16(19)20/h6-9,11,14,16H,10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyKBMRQIPIYZVJFU-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate

tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate (PubChem CID 86956683) has the molecular formula C18H26F2N2O3S and a molecular weight of 388.48 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
PubChem CID86956683
Molecular FormulaC18H26F2N2O3S
Molecular Weight388.48 g/mol
Exact Mass388.16
IUPAC Nametert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate
SMILESCC(C)C(CNC(=O)c1ccc(SC(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26F2N2O3S/c1-11(2)14(22-17(24)25-18(3,4)5)10-21-15(23)12-6-8-13(9-7-12)26-16(19)20/h6-9,11,14,16H,10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyKBMRQIPIYZVJFU-UHFFFAOYSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-methyl-1-(2-phenylsulfanylpropanoylamino)butan-2-yl]carbamate
CID 86956632
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
tert-butyl N-(1-benzamidopropan-2-yl)carbamate
CID 177434930
tert-butyl N-[1-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-3-methylbutan-2-yl]carbamate
CID 86956679
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
tert-butyl N-[(2S)-1-(4-methoxyphenyl)sulfanyl-3-methylbutan-2-yl]carbamate
CID 10544071
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 119221139
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
4-(difluoromethylsulfanyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 18161921
tert-butyl N-[3-methyl-1-(2-phenylbutanoylamino)butan-2-yl]carbamate
CID 86956665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate (CID 86956683) is tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate is CC(C)C(CNC(=O)c1ccc(SC(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate?
The InChIKey is KBMRQIPIYZVJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O3S/c1-11(2)14(22-17(24)25-18(3,4)5)10-21-15(23)12-6-8-13(9-7-12)26-16(19)20/h6-9,11,14,16H,10H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate?
tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate has a molecular weight of 388.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(difluoromethylsulfanyl)benzoyl]amino]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86956683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).