2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid

C12H14ClNO4S — CID 103289187

IUPAC2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)17)7-19(18)6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLYVZWSBBMWLZIM-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.18
Rot. Bonds6

About 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid

2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid (PubChem CID 103289187) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
PubChem CID103289187
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)17)7-19(18)6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLYVZWSBBMWLZIM-UHFFFAOYSA-N
XLogP1.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 107775659
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid (CID 103289187) is 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is LYVZWSBBMWLZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8(15)14-11(12(16)17)7-19(18)6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid?
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 303.77 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 103289187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).