methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate

C32H52BrNO4S — CID 20553093

IUPACmethyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC
InChIInChI=1S/C32H52BrNO4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)39-24-29(35)34(27(4)32(37)38-5)31-25(2)22-23-28(33)26(31)3/h22-23,27H,6-21,24H2,1-5H3
InChIKeyZLDDYMCPXMKCPB-UHFFFAOYSA-N
MW626.74 g/mol
LogP9.48
Rot. Bonds21

About methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate

methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate (PubChem CID 20553093) has the molecular formula C32H52BrNO4S and a molecular weight of 626.74 g/mol. Its IUPAC name is methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate
PubChem CID20553093
Molecular FormulaC32H52BrNO4S
Molecular Weight626.74 g/mol
Exact Mass625.28
IUPAC Namemethyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC
InChIInChI=1S/C32H52BrNO4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)39-24-29(35)34(27(4)32(37)38-5)31-25(2)22-23-28(33)26(31)3/h22-23,27H,6-21,24H2,1-5H3
InChIKeyZLDDYMCPXMKCPB-UHFFFAOYSA-N
XLogP9.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate?
The IUPAC name of methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate (CID 20553093) is methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate.
What is the SMILES notation for methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate?
The canonical SMILES for methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate is CCCCCCCCCCCCCCCCCC(=O)SCC(=O)N(c1c(C)ccc(Br)c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate?
The InChIKey is ZLDDYMCPXMKCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52BrNO4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(36)39-24-29(35)34(27(4)32(37)38-5)31-25(2)22-23-28(33)26(31)3/h22-23,27H,6-21,24H2,1-5H3.
What are the key properties of methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate?
methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate has a molecular weight of 626.74 g/mol, XLogP of 9.48, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)propanoate is sourced from PubChem (CID 20553093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).