[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate

C16H22ClF2NO5S — CID 58936442

IUPAC[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CCl)OS(C)(=O)=O
InChIInChI=1S/C16H22ClF2NO5S/c1-16(2,3)24-15(21)20-13(14(9-17)25-26(4,22)23)7-10-5-11(18)8-12(19)6-10/h5-6,8,13-14H,7,9H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyOCXKMMRXHQMZTK-UONOGXRCSA-N
MW413.87 g/mol
LogP2.98
Rot. Bonds7

About [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate

[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate (PubChem CID 58936442) has the molecular formula C16H22ClF2NO5S and a molecular weight of 413.87 g/mol. Its IUPAC name is [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate
PubChem CID58936442
Molecular FormulaC16H22ClF2NO5S
Molecular Weight413.87 g/mol
Exact Mass413.09
IUPAC Name[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CCl)OS(C)(=O)=O
InChIInChI=1S/C16H22ClF2NO5S/c1-16(2,3)24-15(21)20-13(14(9-17)25-26(4,22)23)7-10-5-11(18)8-12(19)6-10/h5-6,8,13-14H,7,9H2,1-4H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyOCXKMMRXHQMZTK-UONOGXRCSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate (CID 58936442) is [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](CCl)OS(C)(=O)=O.
What is the InChIKey of [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate?
The InChIKey is OCXKMMRXHQMZTK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22ClF2NO5S/c1-16(2,3)24-15(21)20-13(14(9-17)25-26(4,22)23)7-10-5-11(18)8-12(19)6-10/h5-6,8,13-14H,7,9H2,1-4H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate?
[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate has a molecular weight of 413.87 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate is sourced from PubChem (CID 58936442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).