3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid

C15H21NO3S2 — CID 57225154

IUPAC3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
SMILESCSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYQMCZKQMOZFDE-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.94
Rot. Bonds9

About 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid

3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid (PubChem CID 57225154) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
PubChem CID57225154
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC Name3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
SMILESCSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18)
InChIKeyBYQMCZKQMOZFDE-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic 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 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid (CID 57225154) is 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid is CSCCC(CS)C(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
The InChIKey is BYQMCZKQMOZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-21-8-7-12(10-20)15(19)16-13-4-2-3-11(9-13)5-6-14(17)18/h2-4,9,12,20H,5-8,10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid?
3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid has a molecular weight of 327.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 57225154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).