[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate

C25H36BrNO4SSi — CID 11341897

IUPAC[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@H](C[S@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H36BrNO4SSi/c1-18-13-15-20(16-14-18)32(29)17-21(31-33(6,7)25(2,3)4)22(26)23(30-24(28)27-5)19-11-9-8-10-12-19/h8-16,21-23H,17H2,1-7H3,(H,27,28)/t21-,22-,23+,32-/m0/s1
InChIKeyVSLGALZMFXVRCG-XIVFLLIASA-N
MW554.62 g/mol
LogP6.35
Rot. Bonds9

About [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate

[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate (PubChem CID 11341897) has the molecular formula C25H36BrNO4SSi and a molecular weight of 554.62 g/mol. Its IUPAC name is [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
PubChem CID11341897
Molecular FormulaC25H36BrNO4SSi
Molecular Weight554.62 g/mol
Exact Mass553.13
IUPAC Name[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate
SMILESCNC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@H](C[S@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H36BrNO4SSi/c1-18-13-15-20(16-14-18)32(29)17-21(31-33(6,7)25(2,3)4)22(26)23(30-24(28)27-5)19-11-9-8-10-12-19/h8-16,21-23H,17H2,1-7H3,(H,27,28)/t21-,22-,23+,32-/m0/s1
InChIKeyVSLGALZMFXVRCG-XIVFLLIASA-N
XLogP6.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate?
The IUPAC name of [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate (CID 11341897) is [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate.
What is the SMILES notation for [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate?
The canonical SMILES for [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate is CNC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@H](C[S@](=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate?
The InChIKey is VSLGALZMFXVRCG-XIVFLLIASA-N. The full InChI is InChI=1S/C25H36BrNO4SSi/c1-18-13-15-20(16-14-18)32(29)17-21(31-33(6,7)25(2,3)4)22(26)23(30-24(28)27-5)19-11-9-8-10-12-19/h8-16,21-23H,17H2,1-7H3,(H,27,28)/t21-,22-,23+,32-/m0/s1.
What are the key properties of [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate?
[(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate has a molecular weight of 554.62 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylbutyl] N-methylcarbamate is sourced from PubChem (CID 11341897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).