2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid

C32H42N2O7 — CID 68919021

About 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid

2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (PubChem CID 68919021) has the molecular formula C32H42N2O7 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
• PubChem CID: 68919021
• Molecular Formula: C32H42N2O7
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
• SMILES: CCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1C(C)(C(=O)O)c1oc(=O)oc1C
• InChI: InChI=1S/C32H42N2O7/c1-11-22-25(32(10,27(35)36)26-19(3)39-29(38)40-26)24(20-14-12-18(2)13-15-20)21(23(34-22)16-30(4,5)6)17-33-28(37)41-31(7,8)9/h12-15H,11,16-17H2,1-10H3,(H,33,37)(H,35,36)
• InChIKey: HKEYCRLOZLHFCF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

The IUPAC name of 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (CID 68919021) is 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid.

What is the SMILES notation for 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

The canonical SMILES for 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is CCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(C)cc2)c1C(C)(C(=O)O)c1oc(=O)oc1C.

What is the InChIKey of 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

The InChIKey is HKEYCRLOZLHFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7/c1-11-22-25(32(10,27(35)36)26-19(3)39-29(38)40-26)24(20-14-12-18(2)13-15-20)21(23(34-22)16-30(4,5)6)17-33-28(37)41-31(7,8)9/h12-15H,11,16-17H2,1-10H3,(H,33,37)(H,35,36).

What are the key properties of 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is sourced from PubChem (CID 68919021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).