3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

C24H27ClN4O5S — CID 118409451

About 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid

3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (PubChem CID 118409451) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• PubChem CID: 118409451
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCO[C@@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O5S/c1-2-33-24(32)20-18(14-29-10-11-34-15(13-29)7-8-19(30)31)27-22(23-26-9-12-35-23)28-21(20)16-5-3-4-6-17(16)25/h3-6,9,12,15,21H,2,7-8,10-11,13-14H2,1H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
• InChIKey: XOYWJUFEMRHPBF-BTYIYWSLSA-N
• XLogP: 3.27
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid (CID 118409451) is 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is CCOC(=O)C1=C(CN2CCO[C@@H](CCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.

What is the InChIKey of 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

The InChIKey is XOYWJUFEMRHPBF-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-2-33-24(32)20-18(14-29-10-11-34-15(13-29)7-8-19(30)31)27-22(23-26-9-12-35-23)28-21(20)16-5-3-4-6-17(16)25/h3-6,9,12,15,21H,2,7-8,10-11,13-14H2,1H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1.

What are the key properties of 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid?

3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid has a molecular weight of 519.02 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 118409451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).