2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

C15H19BrFNO3S — CID 139689418

IUPAC2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cc(SC(C)C(=O)OCC(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-8(2)7-21-15(20)9(3)22-14-6-13(18-10(4)19)12(17)5-11(14)16/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyVEFISCUTUUIYOM-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.23
Rot. Bonds6

About 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate

2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689418) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689418
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Name2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1cc(SC(C)C(=O)OCC(C)C)c(Br)cc1F
InChIInChI=1S/C15H19BrFNO3S/c1-8(2)7-21-15(20)9(3)22-14-6-13(18-10(4)19)12(17)5-11(14)16/h5-6,8-9H,7H2,1-4H3,(H,18,19)
InChIKeyVEFISCUTUUIYOM-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-Acetamido-2-bromo-4-fluorophenyl)sulfanyl]acetic acid
CID 13563758
Ethyl 2-(2-bromo-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804311
Ethyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689423
Propyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689427
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447
Butyl 2-[2,4-difluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689450
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
Butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689454
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455
Tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689461

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689418) is 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is CC(=O)Nc1cc(SC(C)C(=O)OCC(C)C)c(Br)cc1F.
What is the InChIKey of 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is VEFISCUTUUIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-8(2)7-21-15(20)9(3)22-14-6-13(18-10(4)19)12(17)5-11(14)16/h5-6,8-9H,7H2,1-4H3,(H,18,19).
What are the key properties of 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate?
2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 392.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 139689418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).