tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium

C27H48FNO5S2Si — CID 175858012

IUPACtert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium
SMILESCOC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(N[S+]([O-])C(C)(C)C)C(c1ccc(F)cc1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C27H48FNO5S2Si/c1-25(2,3)35(31)24(19-13-15-20(28)16-14-19)23(29-36(32)26(4,5)6)21(17-18-22(30)33-10)34-37(11,12)27(7,8)9/h13-16,21,23-24,29H,17-18H2,1-12H3/t21-,23?,24?,35+,36?/m0/s1
InChIKeyYVBKCCDDISCURF-WKSDPUQVSA-N
MW577.90 g/mol
LogP6.18
Rot. Bonds11

About tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium (PubChem CID 175858012) has the molecular formula C27H48FNO5S2Si and a molecular weight of 577.90 g/mol. Its IUPAC name is tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium
PubChem CID175858012
Molecular FormulaC27H48FNO5S2Si
Molecular Weight577.90 g/mol
Exact Mass577.27
IUPAC Nametert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium
SMILESCOC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(N[S+]([O-])C(C)(C)C)C(c1ccc(F)cc1)[S@@](=O)C(C)(C)C
InChIInChI=1S/C27H48FNO5S2Si/c1-25(2,3)35(31)24(19-13-15-20(28)16-14-19)23(29-36(32)26(4,5)6)21(17-18-22(30)33-10)34-37(11,12)27(7,8)9/h13-16,21,23-24,29H,17-18H2,1-12H3/t21-,23?,24?,35+,36?/m0/s1
InChIKeyYVBKCCDDISCURF-WKSDPUQVSA-N
XLogP6.18
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium (CID 175858012) is tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium is COC(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C(N[S+]([O-])C(C)(C)C)C(c1ccc(F)cc1)[S@@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium?
The InChIKey is YVBKCCDDISCURF-WKSDPUQVSA-N. The full InChI is InChI=1S/C27H48FNO5S2Si/c1-25(2,3)35(31)24(19-13-15-20(28)16-14-19)23(29-36(32)26(4,5)6)21(17-18-22(30)33-10)34-37(11,12)27(7,8)9/h13-16,21,23-24,29H,17-18H2,1-12H3/t21-,23?,24?,35+,36?/m0/s1.
What are the key properties of tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium has a molecular weight of 577.90 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-tert-butylsulfinyl]-1-(4-fluorophenyl)-6-methoxy-6-oxohexan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175858012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).