2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid

C15H21NO3S — CID 82321053

IUPAC2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
SMILESCSc1cccc(N(CC(C)C(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3S/c1-10(2)14(17)16(9-11(3)15(18)19)12-6-5-7-13(8-12)20-4/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyGLASRCGMQLWZLE-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid

2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid (PubChem CID 82321053) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
PubChem CID82321053
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid
SMILESCSc1cccc(N(CC(C)C(=O)O)C(=O)C(C)C)c1
InChIInChI=1S/C15H21NO3S/c1-10(2)14(17)16(9-11(3)15(18)19)12-6-5-7-13(8-12)20-4/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyGLASRCGMQLWZLE-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[2,4-difluoro-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321057
3-[3-cyano-N-(2-ethylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321171
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380
3-(N-(2-methoxyacetyl)-3-methylanilino)-2-methylpropanoic acid
CID 82321836
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
tert-butyl N-ethyl-N-(3-methylsulfanylphenyl)carbamate
CID 139972373
2-methyl-3-(N-(3-methylbenzoyl)anilino)propanoic acid
CID 82321596
2-methyl-3-[2-methylpropanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321055
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid?
The IUPAC name of 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid (CID 82321053) is 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid?
The canonical SMILES for 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid is CSc1cccc(N(CC(C)C(=O)O)C(=O)C(C)C)c1.
What is the InChIKey of 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid?
The InChIKey is GLASRCGMQLWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)14(17)16(9-11(3)15(18)19)12-6-5-7-13(8-12)20-4/h5-8,10-11H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid?
2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[N-(2-methylpropanoyl)-3-methylsulfanylanilino]propanoic acid is sourced from PubChem (CID 82321053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).