2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid

C12H15NO5S — CID 64583525

IUPAC2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
SMILESCOc1cccc(S(=O)CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-8(14)13-11(12(15)16)7-19(17)10-5-3-4-9(6-10)18-2/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBOLUPXFMCABYCQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.39
Rot. Bonds6

About 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid

2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid (PubChem CID 64583525) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
PubChem CID64583525
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
SMILESCOc1cccc(S(=O)CC(NC(C)=O)C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-8(14)13-11(12(15)16)7-19(17)10-5-3-4-9(6-10)18-2/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyBOLUPXFMCABYCQ-UHFFFAOYSA-N
XLogP0.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(4-fluorophenyl)sulfinylpropanoic acid
CID 64583707
2-acetamido-3-[(3-methoxyphenyl)methoxy]propanoic acid
CID 65443170
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 107775659
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
1-(3-methoxyphenyl)sulfinylbutan-2-one
CID 64640851
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
N-ethyl-1-(3-methoxyphenyl)sulfinyl-3,3-dimethylbutan-2-amine
CID 64659700
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
4-(3-methoxyphenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64900579
2-(3-methoxyphenyl)sulfinyl-N-methyl-1-(4-methylphenyl)ethanamine
CID 64659524
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(S)-(3-methoxyphenyl)sulfinyl]acetamide
CID 99841555

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid (CID 64583525) is 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid is COc1cccc(S(=O)CC(NC(C)=O)C(=O)O)c1.
What is the InChIKey of 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid?
The InChIKey is BOLUPXFMCABYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8(14)13-11(12(15)16)7-19(17)10-5-3-4-9(6-10)18-2/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid?
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid is sourced from PubChem (CID 64583525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).