2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid

C13H18FNO2S — CID 170770714

IUPAC2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid
SMILESCc1ccc(CCSCCC(N)C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2S/c1-9-2-3-10(11(14)8-9)4-6-18-7-5-12(15)13(16)17/h2-3,8,12H,4-7,15H2,1H3,(H,16,17)
InChIKeyLQBKCZQVEQSYIZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.21
Rot. Bonds7

About 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid

2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid (PubChem CID 170770714) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid
PubChem CID170770714
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid
SMILESCc1ccc(CCSCCC(N)C(=O)O)c(F)c1
InChIInChI=1S/C13H18FNO2S/c1-9-2-3-10(11(14)8-9)4-6-18-7-5-12(15)13(16)17/h2-3,8,12H,4-7,15H2,1H3,(H,16,17)
InChIKeyLQBKCZQVEQSYIZ-UHFFFAOYSA-N
XLogP2.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid (CID 170770714) is 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid is Cc1ccc(CCSCCC(N)C(=O)O)c(F)c1.
What is the InChIKey of 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid?
The InChIKey is LQBKCZQVEQSYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9-2-3-10(11(14)8-9)4-6-18-7-5-12(15)13(16)17/h2-3,8,12H,4-7,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid?
2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-fluoro-4-methylphenyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 170770714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).