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

C13H17NO3S — CID 43240777

IUPAC3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-11(6-4-9)18-8-12(15)14-10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBWQINNHMIIRLMN-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds6

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

3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43240777) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43240777
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3S/c1-9-3-5-11(6-4-9)18-8-12(15)14-10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBWQINNHMIIRLMN-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 43240777) is 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is Cc1ccc(SCC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is BWQINNHMIIRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-3-5-11(6-4-9)18-8-12(15)14-10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43240777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).