(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid

C27H50N2O6 — CID 14210835

About (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 14210835) has the molecular formula C27H50N2O6 and a molecular weight of 498.71 g/mol. Its IUPAC name is (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 14210835
• Molecular Formula: C27H50N2O6
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.37
• IUPAC Name: (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)OC
• InChI: InChI=1S/C27H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(2)26(33)29-23(27(34)35-3)20-21-25(31)32/h22-23H,4-21H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)/t22-,23+/m0/s1
• InChIKey: QQSHMDWNGXYEEN-XZOQPEGZSA-N
• XLogP: 5.28
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
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 (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid (CID 14210835) is (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)OC.

What is the InChIKey of (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QQSHMDWNGXYEEN-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)28-22(2)26(33)29-23(27(34)35-3)20-21-25(31)32/h22-23H,4-21H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)/t22-,23+/m0/s1.

What are the key properties of (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 498.71 g/mol, XLogP of 5.28, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-methoxy-4-[[(2S)-2-(octadecanoylamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 14210835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).