tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate

C22H33F3N2O5S — CID 177219267

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCSCCC(n1ccccc1=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33F3N2O5S/c1-20(2,3)31-18(29)15(26-19(30)32-21(4,5)6)10-13-33-14-11-16(22(23,24)25)27-12-8-7-9-17(27)28/h7-9,12,15-16H,10-11,13-14H2,1-6H3,(H,26,30)
InChIKeyOXNLFMWVSXFXOA-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.70
Rot. Bonds9

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate (PubChem CID 177219267) has the molecular formula C22H33F3N2O5S and a molecular weight of 494.58 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate
PubChem CID177219267
Molecular FormulaC22H33F3N2O5S
Molecular Weight494.58 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCSCCC(n1ccccc1=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33F3N2O5S/c1-20(2,3)31-18(29)15(26-19(30)32-21(4,5)6)10-13-33-14-11-16(22(23,24)25)27-12-8-7-9-17(27)28/h7-9,12,15-16H,10-11,13-14H2,1-6H3,(H,26,30)
InChIKeyOXNLFMWVSXFXOA-UHFFFAOYSA-N
XLogP4.70
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate
CID 170770578
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-methoxy-4-phenylphenyl)butyl]sulfanylbutanoate
CID 170769809
tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770042
tert-butyl (2R)-4-(3-chloropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 51355464
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate (CID 177219267) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate is CC(C)(C)OC(=O)NC(CCSCCC(n1ccccc1=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate?
The InChIKey is OXNLFMWVSXFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O5S/c1-20(2,3)31-18(29)15(26-19(30)32-21(4,5)6)10-13-33-14-11-16(22(23,24)25)27-12-8-7-9-17(27)28/h7-9,12,15-16H,10-11,13-14H2,1-6H3,(H,26,30).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate has a molecular weight of 494.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate is sourced from PubChem (CID 177219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).