(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C23H43N3O4 — CID 21031752

About (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 21031752) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 21031752
• Molecular Formula: C23H43N3O4
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.33
• IUPAC Name: (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CNC(C)(CC(C)C)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C23H43N3O4/c1-14(2)13-23(9,24-10)21(30)25-18(22(6,7)8)19(27)26(11)17(15(3)4)12-16(5)20(28)29/h12,14-15,17-18,24H,13H2,1-11H3,(H,25,30)(H,28,29)/b16-12+
• InChIKey: JHUNGNPMFPVJBV-FOWTUZBSSA-N
• XLogP: 3.06
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 21031752) is (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C)(CC(C)C)C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.

What is the InChIKey of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is JHUNGNPMFPVJBV-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H43N3O4/c1-14(2)13-23(9,24-10)21(30)25-18(22(6,7)8)19(27)26(11)17(15(3)4)12-16(5)20(28)29/h12,14-15,17-18,24H,13H2,1-11H3,(H,25,30)(H,28,29)/b16-12+.

What are the key properties of (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 425.61 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2-[[2,4-dimethyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 21031752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).