(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid

C13H16FNO5S — CID 107775659

IUPAC(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C[C@H](NC(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO5S/c1-8(16)15-12(13(17)18)7-21(19)6-9-3-4-10(20-2)5-11(9)14/h3-5,12H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1
InChIKeyLSONFZSLISIHSG-SXWUCCAISA-N
MW317.34 g/mol
LogP0.67
Rot. Bonds7

About (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid

(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid (PubChem CID 107775659) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
PubChem CID107775659
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1ccc(CS(=O)C[C@H](NC(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO5S/c1-8(16)15-12(13(17)18)7-21(19)6-9-3-4-10(20-2)5-11(9)14/h3-5,12H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1
InChIKeyLSONFZSLISIHSG-SXWUCCAISA-N
XLogP0.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
1-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propan-2-amine
CID 102879995
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-(3-methoxyphenyl)sulfinylpropanoic acid
CID 64583525
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid (CID 107775659) is (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid is COc1ccc(CS(=O)C[C@H](NC(C)=O)C(=O)O)c(F)c1.
What is the InChIKey of (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid?
The InChIKey is LSONFZSLISIHSG-SXWUCCAISA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(16)15-12(13(17)18)7-21(19)6-9-3-4-10(20-2)5-11(9)14/h3-5,12H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid?
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107775659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).