2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid

C15H21NO3S — CID 43618946

IUPAC2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-10-15(2,14(18)19)16-13(17)9-11-20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLQSRDJIMUIHEHU-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.93
Rot. Bonds8

About 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid

2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid (PubChem CID 43618946) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
PubChem CID43618946
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-10-15(2,14(18)19)16-13(17)9-11-20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLQSRDJIMUIHEHU-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid (CID 43618946) is 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid is CCCC(C)(NC(=O)CCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is LQSRDJIMUIHEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-10-15(2,14(18)19)16-13(17)9-11-20-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 43618946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).