(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid

C₁₉H₃₃NO₄ — CID 169263220

About (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid

(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid (PubChem CID 169263220) has the molecular formula C₁₉H₃₃NO₄ and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
• PubChem CID: 169263220
• Molecular Formula: C₁₉H₃₃NO₄
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.24
• IUPAC Name: (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
• SMILES: CC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C
• InChI: InChI=1S/C19H33NO4/c1-14(2)12-10-8-6-5-7-9-11-13-16(21)20-17(19(23)24)18(22)15(3)4/h7,9,11,13-15,17-18,22H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,23,24)/b9-7+,13-11+/t17-,18+/m0/s1
• InChIKey: XTYRLBOKUVNTLI-SGBMGGEDSA-N
• XLogP: 3.29
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid (CID 169263220) is (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid is CC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)O)[C@H](O)C(C)C.

What is the InChIKey of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?

The InChIKey is XTYRLBOKUVNTLI-SGBMGGEDSA-N. The full InChI is InChI=1S/C19H33NO4/c1-14(2)12-10-8-6-5-7-9-11-13-16(21)20-17(19(23)24)18(22)15(3)4/h7,9,11,13-15,17-18,22H,5-6,8,10,12H2,1-4H3,(H,20,21)(H,23,24)/b9-7+,13-11+/t17-,18+/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid?

(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 339.48 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 169263220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169263220 — identifiers, structure, computed properties (public domain)

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