2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid

C15H22FNO2S — CID 170770577

IUPAC2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
SMILESCC(C)(CCSCCC(N)C(=O)O)c1ccccc1F
InChIInChI=1S/C15H22FNO2S/c1-15(2,11-5-3-4-6-12(11)16)8-10-20-9-7-13(17)14(18)19/h3-6,13H,7-10,17H2,1-2H3,(H,18,19)
InChIKeyLZLYUXIWRKZMMN-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.03
Rot. Bonds8

About 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid

2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid (PubChem CID 170770577) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
PubChem CID170770577
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
SMILESCC(C)(CCSCCC(N)C(=O)O)c1ccccc1F
InChIInChI=1S/C15H22FNO2S/c1-15(2,11-5-3-4-6-12(11)16)8-10-20-9-7-13(17)14(18)19/h3-6,13H,7-10,17H2,1-2H3,(H,18,19)
InChIKeyLZLYUXIWRKZMMN-UHFFFAOYSA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.03
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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Related Compounds

(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 174245948
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfanylbutanoic acid
CID 170770210
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598
2-amino-4-[4,4,4-trifluoro-3-hydroxy-3-(4-phenoxyphenyl)butyl]sulfanylbutanoic acid
CID 170770671
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[2-(3,4-difluorophenyl)ethylsulfanyl]butanoic acid
CID 170770426
2-amino-4-[3-[4-(4-chlorophenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfanylbutanoic acid
CID 170770535
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
2-amino-4-[3-(2,5-dichloroanilino)-3-oxopropyl]sulfanylbutanoic acid
CID 60920432
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid (CID 170770577) is 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid is CC(C)(CCSCCC(N)C(=O)O)c1ccccc1F.
What is the InChIKey of 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid?
The InChIKey is LZLYUXIWRKZMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-15(2,11-5-3-4-6-12(11)16)8-10-20-9-7-13(17)14(18)19/h3-6,13H,7-10,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid?
2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid has a molecular weight of 299.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid is sourced from PubChem (CID 170770577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).