2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid

C12H13ClFNO4S — CID 107768743

IUPAC2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)18)6-20(19)5-8-4-9(13)2-3-10(8)14/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyMXJPODPHCQUYDX-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.32
Rot. Bonds6

About 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid

2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid (PubChem CID 107768743) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
PubChem CID107768743
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)18)6-20(19)5-8-4-9(13)2-3-10(8)14/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyMXJPODPHCQUYDX-UHFFFAOYSA-N
XLogP1.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 107775659
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-[(5-chloro-2-fluorophenyl)methylsulfinyl]acetic acid
CID 103049315
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
1-[(5-chloro-2-fluorophenyl)methylsulfinyl]butan-2-amine
CID 103051950
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid (CID 107768743) is 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is MXJPODPHCQUYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-7(16)15-11(12(17)18)6-20(19)5-8-4-9(13)2-3-10(8)14/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid?
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 321.76 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107768743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).