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

C19H26BrNO4S — CID 20553094

IUPACmethyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)C(C)(C)C)c1c(C)ccc(Br)c1C
InChIInChI=1S/C19H26BrNO4S/c1-11-8-9-14(20)12(2)16(11)21(13(3)17(23)25-7)15(22)10-26-18(24)19(4,5)6/h8-9,13H,10H2,1-7H3
InChIKeyODIQQAKFUBORBI-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.27
Rot. Bonds5

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

methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (PubChem CID 20553094) has the molecular formula C19H26BrNO4S and a molecular weight of 444.39 g/mol. Its IUPAC name is methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
PubChem CID20553094
Molecular FormulaC19H26BrNO4S
Molecular Weight444.39 g/mol
Exact Mass443.08
IUPAC Namemethyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CSC(=O)C(C)(C)C)c1c(C)ccc(Br)c1C
InChIInChI=1S/C19H26BrNO4S/c1-11-8-9-14(20)12(2)16(11)21(13(3)17(23)25-7)15(22)10-26-18(24)19(4,5)6/h8-9,13H,10H2,1-7H3
InChIKeyODIQQAKFUBORBI-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate (CID 20553094) is methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)CSC(=O)C(C)(C)C)c1c(C)ccc(Br)c1C.
What is the InChIKey of methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is ODIQQAKFUBORBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4S/c1-11-8-9-14(20)12(2)16(11)21(13(3)17(23)25-7)15(22)10-26-18(24)19(4,5)6/h8-9,13H,10H2,1-7H3.
What are the key properties of methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate?
methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 444.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-N-[2-(2,2-dimethylpropanoylsulfanyl)acetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 20553094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).