3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid

C25H28N4O5 — CID 172816458

About 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid

3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid (PubChem CID 172816458) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
• PubChem CID: 172816458
• Molecular Formula: C25H28N4O5
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
• SMILES: Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(NC(C)(CC2CC2)C(=O)O)nc1
• InChI: InChI=1S/C25H28N4O5/c1-15-21(22(34-29-15)27-24(32)33-16(2)18-7-5-4-6-8-18)19-11-12-20(26-14-19)28-25(3,23(30)31)13-17-9-10-17/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3,(H,26,28)(H,27,32)(H,30,31)
• InChIKey: SWJHGMVNVBPNRI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?

The IUPAC name of 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid (CID 172816458) is 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?

The canonical SMILES for 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid is Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(NC(C)(CC2CC2)C(=O)O)nc1.

What is the InChIKey of 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?

The InChIKey is SWJHGMVNVBPNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-15-21(22(34-29-15)27-24(32)33-16(2)18-7-5-4-6-8-18)19-11-12-20(26-14-19)28-25(3,23(30)31)13-17-9-10-17/h4-8,11-12,14,16-17H,9-10,13H2,1-3H3,(H,26,28)(H,27,32)(H,30,31).

What are the key properties of 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?

3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-methyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 172816458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).