[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate

C28H39FN2O5S — CID 24768192

IUPAC[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H39FN2O5S/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-26(33)28(4,5)6)17-30-25(32)16-20-10-13-24(23(29)15-20)31-37(7,34)35/h8-13,15,21,31H,14,16-18H2,1-7H3,(H,30,32)
InChIKeyRERDOWROKULWDB-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.60
Rot. Bonds10

About [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate

[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 24768192) has the molecular formula C28H39FN2O5S and a molecular weight of 534.69 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID24768192
Molecular FormulaC28H39FN2O5S
Molecular Weight534.69 g/mol
Exact Mass534.26
IUPAC Name[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H39FN2O5S/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-26(33)28(4,5)6)17-30-25(32)16-20-10-13-24(23(29)15-20)31-37(7,34)35/h8-13,15,21,31H,14,16-18H2,1-7H3,(H,30,32)
InChIKeyRERDOWROKULWDB-UHFFFAOYSA-N
XLogP4.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate (CID 24768192) is [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is RERDOWROKULWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN2O5S/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-26(33)28(4,5)6)17-30-25(32)16-20-10-13-24(23(29)15-20)31-37(7,34)35/h8-13,15,21,31H,14,16-18H2,1-7H3,(H,30,32).
What are the key properties of [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 534.69 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)methyl]-3-[[2-[3-fluoro-4-(methanesulfonamido)phenyl]acetyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 24768192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).