[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate

C15H20F3N3O6S — CID 146470425

IUPAC[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/C(N)=N/O
InChIInChI=1S/C15H20F3N3O6S/c1-14(2,3)26-13(22)20-11(12(19)21-23)8-9-4-6-10(7-5-9)27-28(24,25)15(16,17)18/h4-7,11,23H,8H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyCIXUGCUUDFBRMV-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.10
Rot. Bonds6

About [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate

[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (PubChem CID 146470425) has the molecular formula C15H20F3N3O6S and a molecular weight of 427.40 g/mol. Its IUPAC name is [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
PubChem CID146470425
Molecular FormulaC15H20F3N3O6S
Molecular Weight427.40 g/mol
Exact Mass427.10
IUPAC Name[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/C(N)=N/O
InChIInChI=1S/C15H20F3N3O6S/c1-14(2,3)26-13(22)20-11(12(19)21-23)8-9-4-6-10(7-5-9)27-28(24,25)15(16,17)18/h4-7,11,23H,8H2,1-3H3,(H2,19,21)(H,20,22)
InChIKeyCIXUGCUUDFBRMV-UHFFFAOYSA-N
XLogP2.10
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate (CID 146470425) is [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC(Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/C(N)=N/O.
What is the InChIKey of [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CIXUGCUUDFBRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O6S/c1-14(2,3)26-13(22)20-11(12(19)21-23)8-9-4-6-10(7-5-9)27-28(24,25)15(16,17)18/h4-7,11,23H,8H2,1-3H3,(H2,19,21)(H,20,22).
What are the key properties of [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate?
[4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate has a molecular weight of 427.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-amino-3-hydroxyimino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 146470425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).