tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate

C22H34FNO6S — CID 102272383

IUPACtert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)SCCOCCOc1ccc(C(F)C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34FNO6S/c1-21(2,3)29-19(25)18(24)17(23)15-7-9-16(10-8-15)28-12-11-27-13-14-31-20(26)30-22(4,5)6/h7-10,17-18H,11-14,24H2,1-6H3
InChIKeyLHDORVJFVVJKSR-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.43
Rot. Bonds10

About tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate

tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate (PubChem CID 102272383) has the molecular formula C22H34FNO6S and a molecular weight of 459.58 g/mol. Its IUPAC name is tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate
PubChem CID102272383
Molecular FormulaC22H34FNO6S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC Nametert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)SCCOCCOc1ccc(C(F)C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H34FNO6S/c1-21(2,3)29-19(25)18(24)17(23)15-7-9-16(10-8-15)28-12-11-27-13-14-31-20(26)30-22(4,5)6/h7-10,17-18H,11-14,24H2,1-6H3
InChIKeyLHDORVJFVVJKSR-UHFFFAOYSA-N
XLogP4.43
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate?
The IUPAC name of tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate (CID 102272383) is tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate is CC(C)(C)OC(=O)SCCOCCOc1ccc(C(F)C(N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate?
The InChIKey is LHDORVJFVVJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNO6S/c1-21(2,3)29-19(25)18(24)17(23)15-7-9-16(10-8-15)28-12-11-27-13-14-31-20(26)30-22(4,5)6/h7-10,17-18H,11-14,24H2,1-6H3.
What are the key properties of tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate?
tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate has a molecular weight of 459.58 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-fluoro-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]ethoxy]ethoxy]phenyl]propanoate is sourced from PubChem (CID 102272383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).