methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate

C22H33F3N2O5SSi — CID 162419351

IUPACmethyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(O)c12)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H33F3N2O5SSi/c1-13(2)34(14(3)4,15(5)6)27-12-16(20-18(27)9-8-10-19(20)28)11-17(21(29)32-7)26-33(30,31)22(23,24)25/h8-10,12-15,17,26,28H,11H2,1-7H3/t17-/m0/s1
InChIKeyZYWWFDIZORLSIZ-KRWDZBQOSA-N
MW522.66 g/mol
LogP4.89
Rot. Bonds9

About methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate

methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate (PubChem CID 162419351) has the molecular formula C22H33F3N2O5SSi and a molecular weight of 522.66 g/mol. Its IUPAC name is methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
PubChem CID162419351
Molecular FormulaC22H33F3N2O5SSi
Molecular Weight522.66 g/mol
Exact Mass522.18
IUPAC Namemethyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(O)c12)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H33F3N2O5SSi/c1-13(2)34(14(3)4,15(5)6)27-12-16(20-18(27)9-8-10-19(20)28)11-17(21(29)32-7)26-33(30,31)22(23,24)25/h8-10,12-15,17,26,28H,11H2,1-7H3/t17-/m0/s1
InChIKeyZYWWFDIZORLSIZ-KRWDZBQOSA-N
XLogP4.89
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-[(E)-2-(benzenesulfonyl)ethenyl]-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate
CID 102107789
benzyl (3S)-2-[[(2S)-3-[4-acetyloxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoyl]amino]-3-methylpentanoate
CID 162419348
methyl (2S)-3-[6-chloro-1-tri(propan-2-yl)silyl-4-[2-tri(propan-2-yl)silylethynyl]indol-3-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 171478453
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633
1-tri(propan-2-yl)silylindole-3-carboxamide
CID 173113121
3-(2-aminopropyl)-1-propan-2-ylindol-4-ol
CID 83918695
dimethyl (2S,3R)-2,3-bis(trifluoromethylsulfonylamino)butanedioate
CID 102512577
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
ethyl (2S,3R)-2-amino-3-[1-tri(propan-2-yl)silylindol-3-yl]butanoate
CID 10024078
3-[(2R)-2-aminopropyl]-4-fluoroindole-1-carboxylic acid
CID 91245126
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl (2S)-2-(carbonofluoridoylamino)-3-(2,4-dihydroxyphenyl)propanoate
CID 143622592

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate (CID 162419351) is methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate is COC(=O)[C@H](Cc1cn([Si](C(C)C)(C(C)C)C(C)C)c2cccc(O)c12)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is ZYWWFDIZORLSIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H33F3N2O5SSi/c1-13(2)34(14(3)4,15(5)6)27-12-16(20-18(27)9-8-10-19(20)28)11-17(21(29)32-7)26-33(30,31)22(23,24)25/h8-10,12-15,17,26,28H,11H2,1-7H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate?
methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 522.66 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-hydroxy-1-tri(propan-2-yl)silylindol-3-yl]-2-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 162419351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).