tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

C17H23ClFNO3S — CID 139689642

IUPACtert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCC(C)C(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO3S/c1-9(2)15(21)20-13-8-14(11(18)7-12(13)19)24-10(3)16(22)23-17(4,5)6/h7-10H,1-6H3,(H,20,21)
InChIKeyLNKRXZSYEYEWBN-UHFFFAOYSA-N
MW375.89 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate

tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (PubChem CID 139689642) has the molecular formula C17H23ClFNO3S and a molecular weight of 375.89 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
PubChem CID139689642
Molecular FormulaC17H23ClFNO3S
Molecular Weight375.89 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
SMILESCC(C)C(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFNO3S/c1-9(2)15(21)20-13-8-14(11(18)7-12(13)19)24-10(3)16(22)23-17(4,5)6/h7-10H,1-6H3,(H,20,21)
InChIKeyLNKRXZSYEYEWBN-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpentanoylamino)phenyl]sulfanylbutanoate
CID 139701645
ethyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689577
methyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139690150
methyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689584
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
tert-butyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139690069
propan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689664
propan-2-yl 2-[2-chloro-5-(2-ethylbutanoylamino)-4-fluorophenyl]sulfanylpropanoate
CID 139701575
propyl 2-[2-chloro-4-fluoro-5-(2-methylbutanoylamino)phenyl]sulfanylpropanoate
CID 139701622
propyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139690310
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139690257

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The IUPAC name of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate (CID 139689642) is tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is CC(C)C(=O)Nc1cc(SC(C)C(=O)OC(C)(C)C)c(Cl)cc1F.
What is the InChIKey of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
The InChIKey is LNKRXZSYEYEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO3S/c1-9(2)15(21)20-13-8-14(11(18)7-12(13)19)24-10(3)16(22)23-17(4,5)6/h7-10H,1-6H3,(H,20,21).
What are the key properties of tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate?
tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate has a molecular weight of 375.89 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate is sourced from PubChem (CID 139689642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).