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

C19H31F3N4O4S — CID 170770578

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCSCCC(n1nccn1)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31F3N4O4S/c1-17(2,3)29-15(27)13(25-16(28)30-18(4,5)6)7-11-31-12-8-14(19(20,21)22)26-23-9-10-24-26/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyBBJOUEUJDXDUKR-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.13
Rot. Bonds9

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

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate (PubChem CID 170770578) has the molecular formula C19H31F3N4O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate
PubChem CID170770578
Molecular FormulaC19H31F3N4O4S
Molecular Weight468.54 g/mol
Exact Mass468.20
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate
SMILESCC(C)(C)OC(=O)NC(CCSCCC(n1nccn1)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31F3N4O4S/c1-17(2,3)29-15(27)13(25-16(28)30-18(4,5)6)7-11-31-12-8-14(19(20,21)22)26-23-9-10-24-26/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyBBJOUEUJDXDUKR-UHFFFAOYSA-N
XLogP4.13
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(triazol-2-yl)butyl]sulfanylbutanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(2-oxo-1-pyridinyl)butyl]sulfanylbutanoate
CID 177219267
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)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
tert-butyl (2S)-4-[3-(4-aminophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770042
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
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
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
tert-butyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 58350179
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)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate (CID 170770578) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate is CC(C)(C)OC(=O)NC(CCSCCC(n1nccn1)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-(triazol-2-yl)butyl]sulfanylbutanoate?
The InChIKey is BBJOUEUJDXDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O4S/c1-17(2,3)29-15(27)13(25-16(28)30-18(4,5)6)7-11-31-12-8-14(19(20,21)22)26-23-9-10-24-26/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4,4,4-trifluoro-3-(triazol-2-yl)butyl]sulfanylbutanoate has a molecular weight of 468.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(triazol-2-yl)butyl]sulfanylbutanoate is sourced from PubChem (CID 170770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).