(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid

C₁₄H₂₃NO₆ — CID 159636938

About (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid

(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid (PubChem CID 159636938) has the molecular formula C₁₄H₂₃NO₆ and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
• PubChem CID: 159636938
• Molecular Formula: C₁₄H₂₃NO₆
• Molecular Weight: 301.34 g/mol
• Exact Mass: 301.15
• IUPAC Name: (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid
• SMILES: COC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C14H23NO6/c1-9(13(18)15-10(2)14(19)20)8-11(16)6-4-5-7-12(17)21-3/h9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1
• InChIKey: NIVNQVMVVGMSHN-ZJUUUORDSA-N
• XLogP: 0.90
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.34
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid (CID 159636938) is (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid is COC(=O)CCCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?

The InChIKey is NIVNQVMVVGMSHN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(13(18)15-10(2)14(19)20)8-11(16)6-4-5-7-12(17)21-3/h9-10H,4-8H2,1-3H3,(H,15,18)(H,19,20)/t9-,10+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid?

(2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-9-methoxy-2-methyl-4,9-dioxononanoyl]amino]propanoic acid is sourced from PubChem (CID 159636938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159636938 — identifiers, structure, computed properties (public domain)

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