methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate

C15H25NO5S2 — CID 163791357

IUPACmethyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate
SMILESCCCCCNC(=O)CCC(=O)SCCC(=O)SCC(=O)OC
InChIInChI=1S/C15H25NO5S2/c1-3-4-5-9-16-12(17)6-7-14(19)22-10-8-15(20)23-11-13(18)21-2/h3-11H2,1-2H3,(H,16,17)
InChIKeyMXBHEWFQBHYFFL-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.16
Rot. Bonds12

About methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate

methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate (PubChem CID 163791357) has the molecular formula C15H25NO5S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate
PubChem CID163791357
Molecular FormulaC15H25NO5S2
Molecular Weight363.50 g/mol
Exact Mass363.12
IUPAC Namemethyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate
SMILESCCCCCNC(=O)CCC(=O)SCCC(=O)SCC(=O)OC
InChIInChI=1S/C15H25NO5S2/c1-3-4-5-9-16-12(17)6-7-14(19)22-10-8-15(20)23-11-13(18)21-2/h3-11H2,1-2H3,(H,16,17)
InChIKeyMXBHEWFQBHYFFL-UHFFFAOYSA-N
XLogP2.16
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate 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-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate (CID 163791357) is methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate is CCCCCNC(=O)CCC(=O)SCCC(=O)SCC(=O)OC.
What is the InChIKey of methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate?
The InChIKey is MXBHEWFQBHYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S2/c1-3-4-5-9-16-12(17)6-7-14(19)22-10-8-15(20)23-11-13(18)21-2/h3-11H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate?
methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate has a molecular weight of 363.50 g/mol, XLogP of 2.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-oxo-4-(pentylamino)butanoyl]sulfanylpropanoylsulfanyl]acetate is sourced from PubChem (CID 163791357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).