ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H29N3O6 — CID 41071872

About ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41071872) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 41071872
• Molecular Formula: C22H29N3O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.21
• IUPAC Name: ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)NC(=O)N[C@H]1C
• InChI: InChI=1S/C22H29N3O6/c1-6-30-20(27)17-14(5)23-22(29)24-16(17)11-31-21(28)18(12(2)3)25-19(26)15-9-7-8-13(4)10-15/h7-10,12,14,18H,6,11H2,1-5H3,(H,25,26)(H2,23,24,29)/t14-,18-/m0/s1
• InChIKey: IUYLWXYKLHEMII-KSSFIOAISA-N
• XLogP: 1.81
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41071872) is ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is IUYLWXYKLHEMII-KSSFIOAISA-N. The full InChI is InChI=1S/C22H29N3O6/c1-6-30-20(27)17-14(5)23-22(29)24-16(17)11-31-21(28)18(12(2)3)25-19(26)15-9-7-8-13(4)10-15/h7-10,12,14,18H,6,11H2,1-5H3,(H,25,26)(H2,23,24,29)/t14-,18-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-6-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41071872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).