(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane

C28H50N4O4 — CID 145131284

About (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane

(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane (PubChem CID 145131284) has the molecular formula C28H50N4O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane
• PubChem CID: 145131284
• Molecular Formula: C28H50N4O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.38
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane
• SMILES: CCC.CNCC(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.CNc1ccc(C(C)C)cc1
• InChI: InChI=1S/C15H27N3O4.C10H15N.C3H8/c1-10(14(21)22)7-8-18(6)13(20)12(15(2,3)4)17-11(19)9-16-5;1-8(2)9-4-6-10(11-3)7-5-9;1-3-2/h7,12,16H,8-9H2,1-6H3,(H,17,19)(H,21,22);4-8,11H,1-3H3;3H2,1-2H3/b10-7+
• InChIKey: DVUSEDDGUYDMDI-WRQJSNHTSA-N
• XLogP: 4.49
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane (CID 145131284) is (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane is CCC.CNCC(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C.CNc1ccc(C(C)C)cc1.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane?

The InChIKey is DVUSEDDGUYDMDI-WRQJSNHTSA-N. The full InChI is InChI=1S/C15H27N3O4.C10H15N.C3H8/c1-10(14(21)22)7-8-18(6)13(20)12(15(2,3)4)17-11(19)9-16-5;1-8(2)9-4-6-10(11-3)7-5-9;1-3-2/h7,12,16H,8-9H2,1-6H3,(H,17,19)(H,21,22);4-8,11H,1-3H3;3H2,1-2H3/b10-7+;;.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane?

(E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane has a molecular weight of 506.73 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;N-methyl-4-propan-2-ylaniline;propane is sourced from PubChem (CID 145131284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).