5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid

C15H21NO3S — CID 62032494

IUPAC5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
SMILESCc1ccc(SCCC(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20-11-9-14(17)16-10-3-2-4-15(18)19/h5-8H,2-4,9-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJACYGLJNFNQHA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.85
Rot. Bonds9

About 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid

5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid (PubChem CID 62032494) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
PubChem CID62032494
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid
SMILESCc1ccc(SCCC(=O)NCCCCC(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20-11-9-14(17)16-10-3-2-4-15(18)19/h5-8H,2-4,9-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJACYGLJNFNQHA-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(4-methylphenyl)sulfanylpropanoylamino]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

Related Compounds

4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
3-(4-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)propanamide
CID 114618833
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
3-(4-chlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 883208
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid?
The IUPAC name of 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid (CID 62032494) is 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid is Cc1ccc(SCCC(=O)NCCCCC(=O)O)cc1.
What is the InChIKey of 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid?
The InChIKey is OJACYGLJNFNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-5-7-13(8-6-12)20-11-9-14(17)16-10-3-2-4-15(18)19/h5-8H,2-4,9-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid?
5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylphenyl)sulfanylpropanoylamino]pentanoic acid is sourced from PubChem (CID 62032494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).