tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate

C10H17F3N2O3S — CID 130261667

IUPACtert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC(F)(F)F)C(N)=O
InChIInChI=1S/C10H17F3N2O3S/c1-9(2,3)18-8(17)15-6(7(14)16)4-19-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,16)(H,15,17)/t6-/m0/s1
InChIKeyTXYNNQFGNQMLGK-LURJTMIESA-N
MW302.32 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate (PubChem CID 130261667) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate
PubChem CID130261667
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Nametert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC(F)(F)F)C(N)=O
InChIInChI=1S/C10H17F3N2O3S/c1-9(2,3)18-8(17)15-6(7(14)16)4-19-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,16)(H,15,17)/t6-/m0/s1
InChIKeyTXYNNQFGNQMLGK-LURJTMIESA-N
XLogP1.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
tert-butyl N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 59111391
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
methyl 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164682414
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate (CID 130261667) is tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSCC(F)(F)F)C(N)=O.
What is the InChIKey of tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate?
The InChIKey is TXYNNQFGNQMLGK-LURJTMIESA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-9(2,3)18-8(17)15-6(7(14)16)4-19-5-10(11,12)13/h6H,4-5H2,1-3H3,(H2,14,16)(H,15,17)/t6-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate has a molecular weight of 302.32 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-amino-1-oxo-3-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]carbamate is sourced from PubChem (CID 130261667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).