methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate

C14H23Cl2NO4S — CID 531511

IUPACmethyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)CCCCCl)NC(=O)CCCCCl
InChIInChI=1S/C14H23Cl2NO4S/c1-21-14(20)11(17-12(18)6-2-4-8-15)10-22-13(19)7-3-5-9-16/h11H,2-10H2,1H3,(H,17,18)
InChIKeyICIWTKWNAHYPRV-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.72
Rot. Bonds12

About methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate

methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate (PubChem CID 531511) has the molecular formula C14H23Cl2NO4S and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate
PubChem CID531511
Molecular FormulaC14H23Cl2NO4S
Molecular Weight372.31 g/mol
Exact Mass371.07
IUPAC Namemethyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)CCCCCl)NC(=O)CCCCCl
InChIInChI=1S/C14H23Cl2NO4S/c1-21-14(20)11(17-12(18)6-2-4-8-15)10-22-13(19)7-3-5-9-16/h11H,2-10H2,1H3,(H,17,18)
InChIKeyICIWTKWNAHYPRV-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate 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 methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate?
The IUPAC name of methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate (CID 531511) is methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate is COC(=O)C(CSC(=O)CCCCCl)NC(=O)CCCCCl.
What is the InChIKey of methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate?
The InChIKey is ICIWTKWNAHYPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl2NO4S/c1-21-14(20)11(17-12(18)6-2-4-8-15)10-22-13(19)7-3-5-9-16/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate?
methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate has a molecular weight of 372.31 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloropentanoylamino)-3-(5-chloropentanoylsulfanyl)propanoate is sourced from PubChem (CID 531511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).