(2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal

C₁₈H₃₁NO₄Si — CID 15430016

About (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal

(2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal (PubChem CID 15430016) has the molecular formula C₁₈H₃₁NO₄Si and a molecular weight of 353.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal
• PubChem CID: 15430016
• Molecular Formula: C₁₈H₃₁NO₄Si
• Molecular Weight: 353.54 g/mol
• Exact Mass: 353.20
• IUPAC Name: (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal
• SMILES: COc1c(C[C@H](N)C=O)cc(O[Si](C)(C)C(C)(C)C)c(OC)c1C
• InChI: InChI=1S/C18H31NO4Si/c1-12-16(21-5)13(9-14(19)11-20)10-15(17(12)22-6)23-24(7,8)18(2,3)4/h10-11,14H,9,19H2,1-8H3/t14-/m0/s1
• InChIKey: KWWHTDPXLJWCTJ-AWEZNQCLSA-N
• XLogP: 3.46
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal?

The IUPAC name of (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal (CID 15430016) is (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal.

What is the SMILES notation for (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal?

The canonical SMILES for (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal is COc1c(C[C@H](N)C=O)cc(O[Si](C)(C)C(C)(C)C)c(OC)c1C.

What is the InChIKey of (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal?

The InChIKey is KWWHTDPXLJWCTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31NO4Si/c1-12-16(21-5)13(9-14(19)11-20)10-15(17(12)22-6)23-24(7,8)18(2,3)4/h10-11,14H,9,19H2,1-8H3/t14-/m0/s1.

What are the key properties of (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal?

(2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal has a molecular weight of 353.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]propanal is sourced from PubChem (CID 15430016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15430016 — identifiers, structure, computed properties (public domain)

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