methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

C20H29NO4S — CID 12899216

IUPACmethyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C20H29NO4S/c1-13-9-8-10-14(2)18(13)21(15(3)19(24)25-7)16(22)12-26-17(23)11-20(4,5)6/h8-10,15H,11-12H2,1-7H3
InChIKeyOJOMZKYOPYLYAP-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate

methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (PubChem CID 12899216) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
PubChem CID12899216
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Namemethyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C20H29NO4S/c1-13-9-8-10-14(2)18(13)21(15(3)19(24)25-7)16(22)12-26-17(23)11-20(4,5)6/h8-10,15H,11-12H2,1-7H3
InChIKeyOJOMZKYOPYLYAP-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)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-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (CID 12899216) is methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)CSC(=O)CC(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is OJOMZKYOPYLYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-13-9-8-10-14(2)18(13)21(15(3)19(24)25-7)16(22)12-26-17(23)11-20(4,5)6/h8-10,15H,11-12H2,1-7H3.
What are the key properties of methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 379.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 12899216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).