(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

C₁₄H₂₄N₄O₃ — CID 141315781

About (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (PubChem CID 141315781) has the molecular formula C₁₄H₂₄N₄O₃ and a molecular weight of 296.37 g/mol. Its IUPAC name is (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
• PubChem CID: 141315781
• Molecular Formula: C₁₄H₂₄N₄O₃
• Molecular Weight: 296.37 g/mol
• Exact Mass: 296.18
• IUPAC Name: (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
• SMILES: CCC[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N=C(N)N
• InChI: InChI=1S/C14H24N4O3/c1-3-4-11(17-8(2)19)10-6-5-9(13(20)21)7-12(10)18-14(15)16/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m1/s1
• InChIKey: PENZRMVXQVFPBF-WOPDTQHZSA-N
• XLogP: 0.35
• TPSA: 130.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.37
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?

The IUPAC name of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (CID 141315781) is (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.

What is the SMILES notation for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?

The canonical SMILES for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is CCC[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N=C(N)N.

What is the InChIKey of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?

The InChIKey is PENZRMVXQVFPBF-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-3-4-11(17-8(2)19)10-6-5-9(13(20)21)7-12(10)18-14(15)16/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m1/s1.

What are the key properties of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?

(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 141315781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141315781 — identifiers, structure, computed properties (public domain)

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