2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid

C12H16FNO2S — CID 64709886

IUPAC2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-8(7-12(2,14)11(15)16)17-10-6-4-3-5-9(10)13/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyOAGHOSZOYILOSK-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds5

About 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid

2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid (PubChem CID 64709886) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid
PubChem CID64709886
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)Sc1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-8(7-12(2,14)11(15)16)17-10-6-4-3-5-9(10)13/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyOAGHOSZOYILOSK-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 64704573
2-fluoro-2-(2-fluorophenyl)sulfanylacetic acid
CID 79357614
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentanoic acid
CID 64705505
2-amino-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 104603933
2-amino-4-ethyl-7-(2-fluorophenyl)-2-methylheptanoic acid
CID 150762260
2-amino-5-(4-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151716551
1-(1-bromoethylsulfanyl)-2-fluorobenzene
CID 70101466
2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
CID 64719345
2-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanoic acid
CID 106925415
3-(2-fluorophenyl)sulfanylbutanimidamide
CID 60912658
2-amino-2-methyl-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 151193828
2-amino-2-methyl-4-(1-methyltetrazol-5-yl)sulfanylpentanoic acid
CID 64709292

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid (CID 64709886) is 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid is CC(CC(C)(N)C(=O)O)Sc1ccccc1F.
What is the InChIKey of 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid?
The InChIKey is OAGHOSZOYILOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-8(7-12(2,14)11(15)16)17-10-6-4-3-5-9(10)13/h3-6,8H,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid?
2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 64709886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).