3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid

C12H21NO4S — CID 154933993

IUPAC3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid
SMILESCCCCCNC(=O)CCC(=O)SCCC(=O)O
InChIInChI=1S/C12H21NO4S/c1-2-3-4-8-13-10(14)5-6-12(17)18-9-7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyGWTAPDABPYWSPO-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.81
Rot. Bonds10

About 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid

3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid (PubChem CID 154933993) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid
PubChem CID154933993
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid
SMILESCCCCCNC(=O)CCC(=O)SCCC(=O)O
InChIInChI=1S/C12H21NO4S/c1-2-3-4-8-13-10(14)5-6-12(17)18-9-7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyGWTAPDABPYWSPO-UHFFFAOYSA-N
XLogP1.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic 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-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid (CID 154933993) is 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid is CCCCCNC(=O)CCC(=O)SCCC(=O)O.
What is the InChIKey of 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid?
The InChIKey is GWTAPDABPYWSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-4-8-13-10(14)5-6-12(17)18-9-7-11(15)16/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid?
3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid has a molecular weight of 275.37 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 154933993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).