2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid

C13H19NO2S — CID 79228537

IUPAC2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
SMILESCN(CCSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16)14(3)9-10-17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyOMNJBCZNCSOBTG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.57
Rot. Bonds6

About 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid

2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid (PubChem CID 79228537) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
PubChem CID79228537
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
SMILESCN(CCSc1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16)14(3)9-10-17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyOMNJBCZNCSOBTG-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
CID 62821777
2-methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-methyl-2-[methyl(3-phenoxypropyl)amino]propanoic acid
CID 62820736
N,N-dimethyl-2-[methyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962685
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 55123434
2-[2-(2-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128165
2,2-dimethyl-4-phenylsulfanylbutanamide
CID 142130509
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-phenylsulfanylpropanamide
CID 79291613
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid (CID 79228537) is 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid is CN(CCSc1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid?
The InChIKey is OMNJBCZNCSOBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,12(15)16)14(3)9-10-17-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid?
2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid is sourced from PubChem (CID 79228537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).