2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

C14H18FNO3S — CID 62818493

IUPAC2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyPWCZILYBLPCSDO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.63
Rot. Bonds6

About 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62818493) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62818493
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyPWCZILYBLPCSDO-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (CID 62818493) is 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PWCZILYBLPCSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).