Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate

C₂₆H₄₁NO₆Si — CID 11294799

About Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate

Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate (PubChem CID 11294799) has the molecular formula C₂₆H₄₁NO₆Si and a molecular weight of 491.70 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate
• PubChem CID: 11294799
• Molecular Formula: C₂₆H₄₁NO₆Si
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.27
• IUPAC Name: methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate
• SMILES: C=CC(=O)N(Cc1ccc(OC)cc1)[C@](C(C)=O)(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C26H41NO6Si/c1-12-22(29)27(17-20-13-15-21(31-8)16-14-20)26(19(4)28,24(30)32-9)23(18(2)3)33-34(10,11)25(5,6)7/h12-16,18,23H,1,17H2,2-11H3/t23-,26-/m0/s1
• InChIKey: GIRFSTQZAGNTOP-OZXSUGGESA-N
• XLogP: 4.76
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?

The IUPAC name of Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate (CID 11294799) is methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate.

What is the SMILES notation for Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?

The canonical SMILES for Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate is C=CC(=O)N(Cc1ccc(OC)cc1)[C@](C(C)=O)(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.

What is the InChIKey of Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?

The InChIKey is GIRFSTQZAGNTOP-OZXSUGGESA-N. The full InChI is InChI=1S/C26H41NO6Si/c1-12-22(29)27(17-20-13-15-21(31-8)16-14-20)26(19(4)28,24(30)32-9)23(18(2)3)33-34(10,11)25(5,6)7/h12-16,18,23H,1,17H2,2-11H3/t23-,26-/m0/s1.

What are the key properties of Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?

Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate has a molecular weight of 491.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate is sourced from PubChem (CID 11294799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11294799 — identifiers, structure, computed properties (public domain)

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