2-acetamido-3-benzylsulfinylpropanoic acid

C12H15NO4S — CID 64583710

IUPAC2-acetamido-3-benzylsulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(14)13-11(12(15)16)8-18(17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWSOCUVDAIZMOCD-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.52
Rot. Bonds6

About 2-acetamido-3-benzylsulfinylpropanoic acid

2-acetamido-3-benzylsulfinylpropanoic acid (PubChem CID 64583710) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-acetamido-3-benzylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-benzylsulfinylpropanoic acid
PubChem CID64583710
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-acetamido-3-benzylsulfinylpropanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9(14)13-11(12(15)16)8-18(17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWSOCUVDAIZMOCD-UHFFFAOYSA-N
XLogP0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480
4-benzylsulfinyl-3-(2-methylhydrazinyl)butan-2-one;ethane
CID 142228119
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-benzylsulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-benzylsulfinylpropanoic acid (CID 64583710) is 2-acetamido-3-benzylsulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-benzylsulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-benzylsulfinylpropanoic acid is CC(=O)NC(CS(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-benzylsulfinylpropanoic acid?
The InChIKey is WSOCUVDAIZMOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(14)13-11(12(15)16)8-18(17)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-benzylsulfinylpropanoic acid?
2-acetamido-3-benzylsulfinylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-benzylsulfinylpropanoic acid is sourced from PubChem (CID 64583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).