propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate

C13H23NO4S — CID 129026244

IUPACpropan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCCSC(=O)CC(=O)OC(C)C
InChIInChI=1S/C13H23NO4S/c1-5-10(4)13(17)14-6-7-19-12(16)8-11(15)18-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,17)
InChIKeyNACLCLCZPQISLU-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.75
Rot. Bonds8

About propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate

propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate (PubChem CID 129026244) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
PubChem CID129026244
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Namepropan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCCSC(=O)CC(=O)OC(C)C
InChIInChI=1S/C13H23NO4S/c1-5-10(4)13(17)14-6-7-19-12(16)8-11(15)18-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,17)
InChIKeyNACLCLCZPQISLU-UHFFFAOYSA-N
XLogP1.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate 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 propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate (CID 129026244) is propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate is CCC(C)C(=O)NCCSC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
The InChIKey is NACLCLCZPQISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-5-10(4)13(17)14-6-7-19-12(16)8-11(15)18-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,17).
What are the key properties of propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate?
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate has a molecular weight of 289.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate is sourced from PubChem (CID 129026244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).