methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

C15H23N3O4S — CID 72525208

About methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate

methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (PubChem CID 72525208) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
• PubChem CID: 72525208
• Molecular Formula: C15H23N3O4S
• Molecular Weight: 341.43 g/mol
• Exact Mass: 341.14
• IUPAC Name: methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
• SMILES: COC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C=O
• InChI: InChI=1S/C15H23N3O4S/c1-9(2)13-16-11(8-23-13)6-18(4)15(21)17-12(10(3)7-19)14(20)22-5/h7-10,12H,6H2,1-5H3,(H,17,21)
• InChIKey: GXSBSJXNDQJUHY-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.43
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The IUPAC name of methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate (CID 72525208) is methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is COC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C=O.

What is the InChIKey of methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

The InChIKey is GXSBSJXNDQJUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-9(2)13-16-11(8-23-13)6-18(4)15(21)17-12(10(3)7-19)14(20)22-5/h7-10,12H,6H2,1-5H3,(H,17,21).

What are the key properties of methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate?

methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate has a molecular weight of 341.43 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 72525208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).