1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate

C22H37NO5SSi — CID 57331069

IUPAC1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=S)O[Si](C)(C)C
InChIInChI=1S/C22H37NO5SSi/c1-21(2,3)27-20(25)23-17(19(29)28-30(4,5)6)10-18(24)26-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,7-13H2,1-6H3,(H,23,25)
InChIKeyZTPGJVVPHGBLEA-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.96
Rot. Bonds6

About 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate

1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate (PubChem CID 57331069) has the molecular formula C22H37NO5SSi and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate.

Molecular Properties

Compound Name1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate
PubChem CID57331069
Molecular FormulaC22H37NO5SSi
Molecular Weight455.69 g/mol
Exact Mass455.22
IUPAC Name1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=S)O[Si](C)(C)C
InChIInChI=1S/C22H37NO5SSi/c1-21(2,3)27-20(25)23-17(19(29)28-30(4,5)6)10-18(24)26-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,7-13H2,1-6H3,(H,23,25)
InChIKeyZTPGJVVPHGBLEA-UHFFFAOYSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantyloxy)-2-[(1-methylcyclohexyl)oxycarbonylamino]-4-oxobutanoate
CID 140941495
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
methyl 2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 171922242
(2R)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170168089
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl N-(1-adamantylamino)carbamate
CID 57256539
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
1-adamantyl 2-trimethylsilyloxyprop-2-enoate
CID 139758849
tert-butyl (2S)-2-(1-adamantylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68828668
4-O-(2-adamantyl) 1-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 21076736

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate?
The IUPAC name of 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate (CID 57331069) is 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate.
What is the SMILES notation for 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate?
The canonical SMILES for 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate is CC(C)(C)OC(=O)NC(CC(=O)OC12CC3CC(CC(C3)C1)C2)C(=S)O[Si](C)(C)C.
What is the InChIKey of 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate?
The InChIKey is ZTPGJVVPHGBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5SSi/c1-21(2,3)27-20(25)23-17(19(29)28-30(4,5)6)10-18(24)26-22-11-14-7-15(12-22)9-16(8-14)13-22/h14-17H,7-13H2,1-6H3,(H,23,25).
What are the key properties of 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate?
1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate has a molecular weight of 455.69 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-4-trimethylsilyloxybutanoate is sourced from PubChem (CID 57331069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).