2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid

C15H22N2O3S — CID 115986439

IUPAC2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCSCCN(C)C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,13(18)19)11-5-7-12(8-6-11)16-14(20)17(3)9-10-21-4/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyXJJRCVOBOJWXGI-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.88
Rot. Bonds6

About 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid

2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid (PubChem CID 115986439) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
PubChem CID115986439
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid
SMILESCSCCN(C)C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,13(18)19)11-5-7-12(8-6-11)16-14(20)17(3)9-10-21-4/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyXJJRCVOBOJWXGI-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[ethyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80554758
2-[4-[[2-hydroxypropyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80549715
2-hydroxy-5-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662679
3-(4-tert-butylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578802
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
1-(3-hydroxybutyl)-1-methyl-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111579007
2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
CID 112662584
1,1-dimethyl-3-[4-(2-methylbutan-2-yl)phenyl]urea
CID 121366725
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
2-methyl-2-[4-[3-(methylamino)propanoylamino]phenyl]propanoic acid
CID 80554677
3-fluoro-2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]benzoic acid
CID 112662729
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid (CID 115986439) is 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid is CSCCN(C)C(=O)Nc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid?
The InChIKey is XJJRCVOBOJWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,13(18)19)11-5-7-12(8-6-11)16-14(20)17(3)9-10-21-4/h5-8H,9-10H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid?
2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115986439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).