(2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid

C23H40N4O3 — CID 171116601

About (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid

(2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid (PubChem CID 171116601) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid
• PubChem CID: 171116601
• Molecular Formula: C23H40N4O3
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.31
• IUPAC Name: (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)27-20(22(29)30)18-19-26-23(24)25/h6-7,9-10,12-13,20H,2-5,8,11,14-19H2,1H3,(H,27,28)(H,29,30)(H4,24,25,26)/b7-6-,10-9-,13-12-/t20-/m0/s1
• InChIKey: XUULXRIWGWMCQS-FFXVNFNPSA-N
• XLogP: 3.81
• TPSA: 130.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid (CID 171116601) is (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid?

The InChIKey is XUULXRIWGWMCQS-FFXVNFNPSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(28)27-20(22(29)30)18-19-26-23(24)25/h6-7,9-10,12-13,20H,2-5,8,11,14-19H2,1H3,(H,27,28)(H,29,30)(H4,24,25,26)/b7-6-,10-9-,13-12-/t20-/m0/s1.

What are the key properties of (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid?

(2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid has a molecular weight of 420.60 g/mol, XLogP of 3.81, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid is sourced from PubChem (CID 171116601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).