methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate

C24H40N2O5 — CID 102572020

About methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate (PubChem CID 102572020) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate
• PubChem CID: 102572020
• Molecular Formula: C24H40N2O5
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.29
• IUPAC Name: methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C(C)O
• InChI: InChI=1S/C24H40N2O5/c1-20(27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(29)26-21(24(30)31-2)18-19-22(25)28/h3-4,8,10,14,16,20-21,27H,5-7,9,11-13,15,17-19H2,1-2H3,(H2,25,28)(H,26,29)/b4-3-,10-8-,16-14-/t20?,21-/m0/s1
• InChIKey: FOTSIDBMUNAKKK-KGCVJBHYSA-N
• XLogP: 3.47
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate (CID 102572020) is methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C(C)O.

What is the InChIKey of methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate?

The InChIKey is FOTSIDBMUNAKKK-KGCVJBHYSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-20(27)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(29)26-21(24(30)31-2)18-19-22(25)28/h3-4,8,10,14,16,20-21,27H,5-7,9,11-13,15,17-19H2,1-2H3,(H2,25,28)(H,26,29)/b4-3-,10-8-,16-14-/t20?,21-/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate?

methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate has a molecular weight of 436.59 g/mol, XLogP of 3.47, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 102572020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).