(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid

C27H52N4O3 — CID 171116614

About (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid

(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid (PubChem CID 171116614) has the molecular formula C27H52N4O3 and a molecular weight of 480.74 g/mol. Its IUPAC name is (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
• PubChem CID: 171116614
• Molecular Formula: C27H52N4O3
• Molecular Weight: 480.74 g/mol
• Exact Mass: 480.40
• IUPAC Name: (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
• InChI: InChI=1S/C27H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-24(26(33)34)22-23-30-27(28)29/h11-12,24H,2-10,13-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/b12-11-/t24-/m0/s1
• InChIKey: FRYBENCGZOWBAI-IPYQYMIDSA-N
• XLogP: 5.82
• TPSA: 130.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.74
LogP ≤ 5	5.82
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-[[(Z)-docos-11-enoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid (CID 171116614) is (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid is CCCCCCCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid?

The InChIKey is FRYBENCGZOWBAI-IPYQYMIDSA-N. The full InChI is InChI=1S/C27H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-24(26(33)34)22-23-30-27(28)29/h11-12,24H,2-10,13-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/b12-11-/t24-/m0/s1.

What are the key properties of (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid?

(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid has a molecular weight of 480.74 g/mol, XLogP of 5.82, 24 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid is sourced from PubChem (CID 171116614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).