tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

C15H28FNO7S — CID 170914980

IUPACtert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](F)COS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28FNO7S/c1-14(2,3)23-12(18)11(17-13(19)24-15(4,5)6)8-10(16)9-22-25(7,20)21/h10-11H,8-9H2,1-7H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyAXCDAKFOJRJQIV-QWRGUYRKSA-N
MW385.45 g/mol
LogP1.93
Rot. Bonds7

About tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (PubChem CID 170914980) has the molecular formula C15H28FNO7S and a molecular weight of 385.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
PubChem CID170914980
Molecular FormulaC15H28FNO7S
Molecular Weight385.45 g/mol
Exact Mass385.16
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](F)COS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28FNO7S/c1-14(2,3)23-12(18)11(17-13(19)24-15(4,5)6)8-10(16)9-22-25(7,20)21/h10-11H,8-9H2,1-7H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyAXCDAKFOJRJQIV-QWRGUYRKSA-N
XLogP1.93
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (CID 170914980) is tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H](F)COS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is AXCDAKFOJRJQIV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H28FNO7S/c1-14(2,3)23-12(18)11(17-13(19)24-15(4,5)6)8-10(16)9-22-25(7,20)21/h10-11H,8-9H2,1-7H3,(H,17,19)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 385.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 170914980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).