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

C30H38N2O7 — CID 69448011

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

2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (PubChem CID 69448011) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
• PubChem CID: 69448011
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
• SMILES: Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(Cc2oc(=O)oc2C)C(=O)O)cc1
• InChI: InChI=1S/C30H38N2O7/c1-16(2)13-23-22(15-31-28(35)39-30(6,7)8)26(20-11-9-17(3)10-12-20)25(18(4)32-23)21(27(33)34)14-24-19(5)37-29(36)38-24/h9-12,16,21H,13-15H2,1-8H3,(H,31,35)(H,33,34)
• InChIKey: AETQLVTXPLSBKO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

The IUPAC name of 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid (CID 69448011) is 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic 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]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid?

The canonical SMILES for 2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(Cc2oc(=O)oc2C)C(=O)O)cc1.

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

The InChIKey is AETQLVTXPLSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-16(2)13-23-22(15-31-28(35)39-30(6,7)8)26(20-11-9-17(3)10-12-20)25(18(4)32-23)21(27(33)34)14-24-19(5)37-29(36)38-24/h9-12,16,21H,13-15H2,1-8H3,(H,31,35)(H,33,34).

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

2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid is sourced from PubChem (CID 69448011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).