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

C13H18N2O3S — CID 62822129

IUPAC2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
SMILESCSc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-13(2,11(16)17)15(3)12(18)14-9-5-7-10(19-4)8-6-9/h5-8H,1-4H3,(H,14,18)(H,16,17)
InChIKeyPCSYPMORANVSCF-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.74
Rot. Bonds4

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

2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 62822129) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
PubChem CID62822129
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
SMILESCSc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3S/c1-13(2,11(16)17)15(3)12(18)14-9-5-7-10(19-4)8-6-9/h5-8H,1-4H3,(H,14,18)(H,16,17)
InChIKeyPCSYPMORANVSCF-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[methyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 62821086
2-[(3-acetamidophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820562
2-methyl-2-[methyl(pyridin-3-ylcarbamoyl)amino]propanoic acid
CID 62820189
2-amino-2-methyl-N-(4-methylsulfanylphenyl)propanamide
CID 61265174
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82819422
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
1-(2-hydroxy-3-methoxypropyl)-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86837352
2-[(4-fluoro-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62821454
2-amino-N-(4-methylsulfanylphenyl)-2-phenylpropanamide
CID 62488562
2-[(2-ethylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid (CID 62822129) is 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid is CSc1ccc(NC(=O)N(C)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is PCSYPMORANVSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,11(16)17)15(3)12(18)14-9-5-7-10(19-4)8-6-9/h5-8H,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid?
2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 62822129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).