[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate

C26H35FN2O5S — CID 139248249

IUPAC[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCc1ccccc1CC(CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1)COC(=O)C(C)(C)C
InChIInChI=1S/C26H35FN2O5S/c1-17-9-7-8-10-20(17)13-19(16-34-25(31)26(3,4)5)15-28-24(30)18(2)21-11-12-23(22(27)14-21)29-35(6,32)33/h7-12,14,18-19,29H,13,15-16H2,1-6H3,(H,28,30)/t18-,19?/m0/s1
InChIKeyONJLOSRPLHGQOF-OYKVQYDMSA-N
MW506.64 g/mol
LogP4.17
Rot. Bonds10

About [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate

[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 139248249) has the molecular formula C26H35FN2O5S and a molecular weight of 506.64 g/mol. Its IUPAC name is [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID139248249
Molecular FormulaC26H35FN2O5S
Molecular Weight506.64 g/mol
Exact Mass506.23
IUPAC Name[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCc1ccccc1CC(CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1)COC(=O)C(C)(C)C
InChIInChI=1S/C26H35FN2O5S/c1-17-9-7-8-10-20(17)13-19(16-34-25(31)26(3,4)5)15-28-24(30)18(2)21-11-12-23(22(27)14-21)29-35(6,32)33/h7-12,14,18-19,29H,13,15-16H2,1-6H3,(H,28,30)/t18-,19?/m0/s1
InChIKeyONJLOSRPLHGQOF-OYKVQYDMSA-N
XLogP4.17
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate (CID 139248249) is [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate is Cc1ccccc1CC(CNC(=O)[C@@H](C)c1ccc(NS(C)(=O)=O)c(F)c1)COC(=O)C(C)(C)C.
What is the InChIKey of [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is ONJLOSRPLHGQOF-OYKVQYDMSA-N. The full InChI is InChI=1S/C26H35FN2O5S/c1-17-9-7-8-10-20(17)13-19(16-34-25(31)26(3,4)5)15-28-24(30)18(2)21-11-12-23(22(27)14-21)29-35(6,32)33/h7-12,14,18-19,29H,13,15-16H2,1-6H3,(H,28,30)/t18-,19?/m0/s1.
What are the key properties of [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate?
[2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 506.64 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]methyl]-3-(2-methylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139248249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).