2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

C14H19NO3S — CID 80538437

IUPAC2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-10-3-5-12(6-4-10)19-9-13(16)15-8-7-11(2)14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKAVNILBYWWAMPN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.31
Rot. Bonds7

About 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 80538437) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID80538437
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-10-3-5-12(6-4-10)19-9-13(16)15-8-7-11(2)14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKAVNILBYWWAMPN-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
2-methyl-4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
CID 80539196
(2S)-4-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-hydroxybutanoic acid
CID 107834893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 80538437) is 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is Cc1ccc(SCC(=O)NCCC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is KAVNILBYWWAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-3-5-12(6-4-10)19-9-13(16)15-8-7-11(2)14(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 80538437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).