4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid

C16H23NO3S — CID 62041772

IUPAC4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,11-10-15(19)20)17-14(18)9-6-12-21-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPGTKGLQUNJFYAZ-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.32
Rot. Bonds9

About 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid

4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid (PubChem CID 62041772) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
PubChem CID62041772
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H23NO3S/c1-16(2,11-10-15(19)20)17-14(18)9-6-12-21-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPGTKGLQUNJFYAZ-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid (CID 62041772) is 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCCSc1ccccc1.
What is the InChIKey of 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid?
The InChIKey is PGTKGLQUNJFYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,11-10-15(19)20)17-14(18)9-6-12-21-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid?
4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid is sourced from PubChem (CID 62041772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).