methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine

C15H23I2N3O4S — CID 90705945

About methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine (PubChem CID 90705945) has the molecular formula C15H23I2N3O4S and a molecular weight of 595.24 g/mol. Its IUPAC name is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine.

Molecular Properties

• Compound Name: methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
• PubChem CID: 90705945
• Molecular Formula: C15H23I2N3O4S
• Molecular Weight: 595.24 g/mol
• Exact Mass: 594.95
• IUPAC Name: methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
• SMILES: COC(=O)[C@H](CC(C)=O)NC(=O)N(C)Cc1csc(C(C)C)n1.II
• InChI: InChI=1S/C15H23N3O4S.I2/c1-9(2)13-16-11(8-23-13)7-18(4)15(21)17-12(6-10(3)19)14(20)22-5;1-2/h8-9,12H,6-7H2,1-5H3,(H,17,21);/t12-;/m0./s1
• InChIKey: WYNGCESUHCNPSD-YDALLXLXSA-N
• XLogP: 3.70
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.24
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine?

The IUPAC name of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine (CID 90705945) is methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine.

What is the SMILES notation for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine?

The canonical SMILES for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine is COC(=O)[C@H](CC(C)=O)NC(=O)N(C)Cc1csc(C(C)C)n1.II.

What is the InChIKey of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine?

The InChIKey is WYNGCESUHCNPSD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H23N3O4S.I2/c1-9(2)13-16-11(8-23-13)7-18(4)15(21)17-12(6-10(3)19)14(20)22-5;1-2/h8-9,12H,6-7H2,1-5H3,(H,17,21);/t12-;/m0./s1.

What are the key properties of methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine?

methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine has a molecular weight of 595.24 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine is sourced from PubChem (CID 90705945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).