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

C25H33FN2O5S — CID 139248246

IUPAC[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H33FN2O5S/c1-17(20-11-12-22(21(26)14-20)28-34(5,31)32)23(29)27-15-19(13-18-9-7-6-8-10-18)16-33-24(30)25(2,3)4/h6-12,14,17,19,28H,13,15-16H2,1-5H3,(H,27,29)/t17-,19?/m0/s1
InChIKeyLJHJNIOBCLQUIS-KKFHFHRHSA-N
MW492.61 g/mol
LogP3.87
Rot. Bonds10

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

[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate (PubChem CID 139248246) has the molecular formula C25H33FN2O5S and a molecular weight of 492.61 g/mol. Its IUPAC name is [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
PubChem CID139248246
Molecular FormulaC25H33FN2O5S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate
SMILESC[C@H](C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C25H33FN2O5S/c1-17(20-11-12-22(21(26)14-20)28-34(5,31)32)23(29)27-15-19(13-18-9-7-6-8-10-18)16-33-24(30)25(2,3)4/h6-12,14,17,19,28H,13,15-16H2,1-5H3,(H,27,29)/t17-,19?/m0/s1
InChIKeyLJHJNIOBCLQUIS-KKFHFHRHSA-N
XLogP3.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate (CID 139248246) is [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate is C[C@H](C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate?
The InChIKey is LJHJNIOBCLQUIS-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H33FN2O5S/c1-17(20-11-12-22(21(26)14-20)28-34(5,31)32)23(29)27-15-19(13-18-9-7-6-8-10-18)16-33-24(30)25(2,3)4/h6-12,14,17,19,28H,13,15-16H2,1-5H3,(H,27,29)/t17-,19?/m0/s1.
What are the key properties of [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate?
[2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate has a molecular weight of 492.61 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-3-[[(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanoyl]amino]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139248246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).