3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid

C12H14FNO4S — CID 102876891

IUPAC3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESCOc1ccc(CSCC(NC=O)C(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-18-9-3-2-8(10(13)4-9)5-19-6-11(12(16)17)14-7-15/h2-4,7,11H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRXGCRKWHUYZLCQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.27
Rot. Bonds8

About 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid

3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid (PubChem CID 102876891) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
PubChem CID102876891
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid
SMILESCOc1ccc(CSCC(NC=O)C(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO4S/c1-18-9-3-2-8(10(13)4-9)5-19-6-11(12(16)17)14-7-15/h2-4,7,11H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRXGCRKWHUYZLCQ-UHFFFAOYSA-N
XLogP1.27
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-fluoro-4-methoxyphenyl)propan-2-yl]-2-formamidopropanamide
CID 130394504
3-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834507
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104980138
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449
(2R)-2-acetamido-3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 107775659
dimethyl 2-[(2-fluoro-4-methoxyphenyl)methyl]propanedioate
CID 102880094
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
2-amino-3-[[4-methoxy-2-(2-phenylphenyl)phenyl]methylsulfanyl]propanoic acid
CID 141263860
2-[(2-fluoro-5-methoxyphenyl)methyl]-2-formamidopropanedioic acid
CID 87997182
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
4-(2-fluoro-4-methoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297395
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid?
The IUPAC name of 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid (CID 102876891) is 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid.
What is the SMILES notation for 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid?
The canonical SMILES for 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid is COc1ccc(CSCC(NC=O)C(=O)O)c(F)c1.
What is the InChIKey of 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid?
The InChIKey is RXGCRKWHUYZLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-18-9-3-2-8(10(13)4-9)5-19-6-11(12(16)17)14-7-15/h2-4,7,11H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid?
3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-2-formamidopropanoic acid is sourced from PubChem (CID 102876891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).