tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate

C18H27FN2O5S — CID 166951388

IUPACtert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(F)S(=O)c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O5S/c1-17(2,3)25-15(22)12(21-16(23)26-18(4,5)6)11-13(19)27(24)14-9-7-8-10-20-14/h7-10,12-13H,11H2,1-6H3,(H,21,23)/t12-,13?,27?/m0/s1
InChIKeyGJSCSCKBEOJJKR-LVBGDVJJSA-N
MW402.49 g/mol
LogP3.11
Rot. Bonds6

About tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate

tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate (PubChem CID 166951388) has the molecular formula C18H27FN2O5S and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate
PubChem CID166951388
Molecular FormulaC18H27FN2O5S
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Nametert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(F)S(=O)c1ccccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27FN2O5S/c1-17(2,3)25-15(22)12(21-16(23)26-18(4,5)6)11-13(19)27(24)14-9-7-8-10-20-14/h7-10,12-13H,11H2,1-6H3,(H,21,23)/t12-,13?,27?/m0/s1
InChIKeyGJSCSCKBEOJJKR-LVBGDVJJSA-N
XLogP3.11
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate?
The IUPAC name of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate (CID 166951388) is tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate is CC(C)(C)OC(=O)N[C@@H](CC(F)S(=O)c1ccccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate?
The InChIKey is GJSCSCKBEOJJKR-LVBGDVJJSA-N. The full InChI is InChI=1S/C18H27FN2O5S/c1-17(2,3)25-15(22)12(21-16(23)26-18(4,5)6)11-13(19)27(24)14-9-7-8-10-20-14/h7-10,12-13H,11H2,1-6H3,(H,21,23)/t12-,13?,27?/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate?
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate has a molecular weight of 402.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate is sourced from PubChem (CID 166951388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).