2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid

C13H18FNO2S — CID 62821777

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCSc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H18FNO2S/c1-13(2,12(16)17)15(3)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyWVMTYOKGCCXNFA-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.71
Rot. Bonds6

About 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid

2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid (PubChem CID 62821777) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
PubChem CID62821777
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCSc1ccc(F)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H18FNO2S/c1-13(2,12(16)17)15(3)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyWVMTYOKGCCXNFA-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
CID 79269027
2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258611
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
CID 60839946
4-fluoro-N-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79315040
2-[2-(2-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128165
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 103839576
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid (CID 62821777) is 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid is CN(CCSc1ccc(F)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WVMTYOKGCCXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-13(2,12(16)17)15(3)8-9-18-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid?
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).