3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C16H22ClN3O4 — CID 125153220

About 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125153220) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
• PubChem CID: 125153220
• Molecular Formula: C16H22ClN3O4
• Molecular Weight: 355.82 g/mol
• Exact Mass: 355.13
• IUPAC Name: 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
• SMILES: CC(C)c1ncc(Cl)c(C(=O)N(CCC(=O)O)C[C@H]2CCCO2)n1
• InChI: InChI=1S/C16H22ClN3O4/c1-10(2)15-18-8-12(17)14(19-15)16(23)20(6-5-13(21)22)9-11-4-3-7-24-11/h8,10-11H,3-7,9H2,1-2H3,(H,21,22)/t11-/m1/s1
• InChIKey: SVWVTQUJCKDTQX-LLVKDONJSA-N
• XLogP: 2.35
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.82
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?

The IUPAC name of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125153220) is 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

What is the SMILES notation for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?

The canonical SMILES for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is CC(C)c1ncc(Cl)c(C(=O)N(CCC(=O)O)C[C@H]2CCCO2)n1.

What is the InChIKey of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?

The InChIKey is SVWVTQUJCKDTQX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-10(2)15-18-8-12(17)14(19-15)16(23)20(6-5-13(21)22)9-11-4-3-7-24-11/h8,10-11H,3-7,9H2,1-2H3,(H,21,22)/t11-/m1/s1.

What are the key properties of 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?

3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 355.82 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).