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

C14H19NO3S — CID 43091564

IUPAC3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)13(14(17)18)15-12(16)8-19-11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCWEKENQTVQTCIY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.31
Rot. Bonds6

About 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43091564) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43091564
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)13(14(17)18)15-12(16)8-19-11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCWEKENQTVQTCIY-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 43091564) is 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is Cc1ccc(SCC(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is CWEKENQTVQTCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)13(14(17)18)15-12(16)8-19-11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43091564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).