3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid

C27H36N4O4 — CID 148758497

About 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid

3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid (PubChem CID 148758497) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
• PubChem CID: 148758497
• Molecular Formula: C27H36N4O4
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.27
• IUPAC Name: 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid
• SMILES: CC(C)CN(c1ccc(C(CC(=O)O)C2CC2)cc1NC(=O)Cc1cncnc1)C1CCOCC1
• InChI: InChI=1S/C27H36N4O4/c1-18(2)16-31(22-7-9-35-10-8-22)25-6-5-21(23(13-27(33)34)20-3-4-20)12-24(25)30-26(32)11-19-14-28-17-29-15-19/h5-6,12,14-15,17-18,20,22-23H,3-4,7-11,13,16H2,1-2H3,(H,30,32)(H,33,34)
• InChIKey: OGBSFAWRPZQERL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid (CID 148758497) is 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid is CC(C)CN(c1ccc(C(CC(=O)O)C2CC2)cc1NC(=O)Cc1cncnc1)C1CCOCC1.

What is the InChIKey of 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid?

The InChIKey is OGBSFAWRPZQERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18(2)16-31(22-7-9-35-10-8-22)25-6-5-21(23(13-27(33)34)20-3-4-20)12-24(25)30-26(32)11-19-14-28-17-29-15-19/h5-6,12,14-15,17-18,20,22-23H,3-4,7-11,13,16H2,1-2H3,(H,30,32)(H,33,34).

What are the key properties of 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid?

3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 148758497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).