trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

C23H36N2O5SSi — CID 164771638

IUPACtrimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C
InChIInChI=1S/C23H36N2O5SSi/c1-23(2,3)29-22(28)24-18(16-31-15-17-11-8-7-9-12-17)20(26)25-14-10-13-19(25)21(27)30-32(4,5)6/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyCOQFPFZZKUNCTL-OALUTQOASA-N
MW480.70 g/mol
LogP4.18
Rot. Bonds8

About trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate

trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 164771638) has the molecular formula C23H36N2O5SSi and a molecular weight of 480.70 g/mol. Its IUPAC name is trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID164771638
Molecular FormulaC23H36N2O5SSi
Molecular Weight480.70 g/mol
Exact Mass480.21
IUPAC Nametrimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C
InChIInChI=1S/C23H36N2O5SSi/c1-23(2,3)29-22(28)24-18(16-31-15-17-11-8-7-9-12-17)20(26)25-14-10-13-19(25)21(27)30-32(4,5)6/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyCOQFPFZZKUNCTL-OALUTQOASA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-3-benzylsulfanyl-1-[(2S)-2-(dihydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 155138068
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate (CID 164771638) is trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is COQFPFZZKUNCTL-OALUTQOASA-N. The full InChI is InChI=1S/C23H36N2O5SSi/c1-23(2,3)29-22(28)24-18(16-31-15-17-11-8-7-9-12-17)20(26)25-14-10-13-19(25)21(27)30-32(4,5)6/h7-9,11-12,18-19H,10,13-16H2,1-6H3,(H,24,28)/t18-,19-/m0/s1.
What are the key properties of trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate?
trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 480.70 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (2S)-1-[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 164771638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).