tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium

C27H44N2O4SSi — CID 175143578

IUPACtert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium
SMILESCO[C@H](COCc1ccccc1)[C@@H](N[S+]([O-])C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccn1
InChIInChI=1S/C27H44N2O4SSi/c1-26(2,3)34(30)29-24(23(31-7)20-32-19-21-15-11-10-12-16-21)25(22-17-13-14-18-28-22)33-35(8,9)27(4,5)6/h10-18,23-25,29H,19-20H2,1-9H3/t23-,24-,25?,34?/m1/s1
InChIKeyBTOCBMBEZCQQNB-LMYXIRIFSA-N
MW520.81 g/mol
LogP5.80
Rot. Bonds12

About tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium

tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium (PubChem CID 175143578) has the molecular formula C27H44N2O4SSi and a molecular weight of 520.81 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium
PubChem CID175143578
Molecular FormulaC27H44N2O4SSi
Molecular Weight520.81 g/mol
Exact Mass520.28
IUPAC Nametert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium
SMILESCO[C@H](COCc1ccccc1)[C@@H](N[S+]([O-])C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccn1
InChIInChI=1S/C27H44N2O4SSi/c1-26(2,3)34(30)29-24(23(31-7)20-32-19-21-15-11-10-12-16-21)25(22-17-13-14-18-28-22)33-35(8,9)27(4,5)6/h10-18,23-25,29H,19-20H2,1-9H3/t23-,24-,25?,34?/m1/s1
InChIKeyBTOCBMBEZCQQNB-LMYXIRIFSA-N
XLogP5.80
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 55.80
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'}

Analyze tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-1-pyridin-2-ylpropan-2-yl]amino]-oxidosulfanium
CID 175131199
tert-butyl-[(1R,2S)-2-methoxy-1-pyridin-2-ylpropoxy]-dimethylsilane
CID 10516965
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
tert-butyl-[[3-[tert-butyl(dimethyl)silyl]oxy-1,1-difluoro-1-pyridin-2-ylpropan-2-yl]amino]-oxidosulfanium
CID 175130327
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(R)-N-[(2R,3R)-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 140879439
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(2S,3R)-2-methoxy-4,4-dimethyl-1-phenylmethoxypentan-3-ol
CID 10467398
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium (CID 175143578) is tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium is CO[C@H](COCc1ccccc1)[C@@H](N[S+]([O-])C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c1ccccn1.
What is the InChIKey of tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium?
The InChIKey is BTOCBMBEZCQQNB-LMYXIRIFSA-N. The full InChI is InChI=1S/C27H44N2O4SSi/c1-26(2,3)34(30)29-24(23(31-7)20-32-19-21-15-11-10-12-16-21)25(22-17-13-14-18-28-22)33-35(8,9)27(4,5)6/h10-18,23-25,29H,19-20H2,1-9H3/t23-,24-,25?,34?/m1/s1.
What are the key properties of tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium?
tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium has a molecular weight of 520.81 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-phenylmethoxy-1-pyridin-2-ylbutan-2-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175143578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).