2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid

C28H38N2O4 — CID 69447294

About 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid

2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid (PubChem CID 69447294) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
• PubChem CID: 69447294
• Molecular Formula: C28H38N2O4
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.28
• IUPAC Name: 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
• SMILES: CCC(=Cc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1)C(=O)O
• InChI: InChI=1S/C28H38N2O4/c1-9-20(26(31)32)15-22-19(5)30-24(14-17(2)3)23(16-29-27(33)34-28(6,7)8)25(22)21-12-10-18(4)11-13-21/h10-13,15,17H,9,14,16H2,1-8H3,(H,29,33)(H,31,32)
• InChIKey: CREGRAXJJQPJHC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
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 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid?

The IUPAC name of 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid (CID 69447294) is 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid.

What is the SMILES notation for 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid?

The canonical SMILES for 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid is CCC(=Cc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1)C(=O)O.

What is the InChIKey of 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid?

The InChIKey is CREGRAXJJQPJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-9-20(26(31)32)15-22-19(5)30-24(14-17(2)3)23(16-29-27(33)34-28(6,7)8)25(22)21-12-10-18(4)11-13-21/h10-13,15,17H,9,14,16H2,1-8H3,(H,29,33)(H,31,32).

What are the key properties of 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid?

2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid has a molecular weight of 466.62 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid is sourced from PubChem (CID 69447294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).