S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate

C21H35NO3SSi — CID 10716473

IUPACS-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate
SMILESCC(=O)N[C@@H](C(=O)Sc1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H35NO3SSi/c1-14(2)19(25-27(8,9)21(5,6)7)18(22-16(4)23)20(24)26-17-12-10-15(3)11-13-17/h10-14,18-19H,1-9H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyYETPMYKLVXGHFW-MOPGFXCFSA-N
MW409.67 g/mol
LogP5.16
Rot. Bonds7

About S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate

S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate (PubChem CID 10716473) has the molecular formula C21H35NO3SSi and a molecular weight of 409.67 g/mol. Its IUPAC name is S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate
PubChem CID10716473
Molecular FormulaC21H35NO3SSi
Molecular Weight409.67 g/mol
Exact Mass409.21
IUPAC NameS-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate
SMILESCC(=O)N[C@@H](C(=O)Sc1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H35NO3SSi/c1-14(2)19(25-27(8,9)21(5,6)7)18(22-16(4)23)20(24)26-17-12-10-15(3)11-13-17/h10-14,18-19H,1-9H3,(H,22,23)/t18-,19+/m1/s1
InChIKeyYETPMYKLVXGHFW-MOPGFXCFSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate?
The IUPAC name of S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate (CID 10716473) is S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate?
The canonical SMILES for S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate is CC(=O)N[C@@H](C(=O)Sc1ccc(C)cc1)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate?
The InChIKey is YETPMYKLVXGHFW-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H35NO3SSi/c1-14(2)19(25-27(8,9)21(5,6)7)18(22-16(4)23)20(24)26-17-12-10-15(3)11-13-17/h10-14,18-19H,1-9H3,(H,22,23)/t18-,19+/m1/s1.
What are the key properties of S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate?
S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate has a molecular weight of 409.67 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate is sourced from PubChem (CID 10716473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).