methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate

C22H29N3O4S — CID 136901062

About methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate

methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate (PubChem CID 136901062) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate
• PubChem CID: 136901062
• Molecular Formula: C22H29N3O4S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.19
• IUPAC Name: methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate
• SMILES: CC[C@@H](C)N(CC(=O)OC)C(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O
• InChI: InChI=1S/C22H29N3O4S/c1-5-15(2)25(13-20(27)29-4)19(26)12-11-18-16(3)23-22(24-21(18)28)30-14-17-9-7-6-8-10-17/h6-10,15H,5,11-14H2,1-4H3,(H,23,24,28)/t15-/m1/s1
• InChIKey: WPWNWDONZVVMLH-OAHLLOKOSA-N
• XLogP: 3.10
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate?

The IUPAC name of methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate (CID 136901062) is methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate.

What is the SMILES notation for methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate?

The canonical SMILES for methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate is CC[C@@H](C)N(CC(=O)OC)C(=O)CCc1c(C)nc(SCc2ccccc2)[nH]c1=O.

What is the InChIKey of methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate?

The InChIKey is WPWNWDONZVVMLH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-15(2)25(13-20(27)29-4)19(26)12-11-18-16(3)23-22(24-21(18)28)30-14-17-9-7-6-8-10-17/h6-10,15H,5,11-14H2,1-4H3,(H,23,24,28)/t15-/m1/s1.

What are the key properties of methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate?

methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate has a molecular weight of 431.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate is sourced from PubChem (CID 136901062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).