(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate

C18H25NO10S — CID 142436546

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate (PubChem CID 142436546) has the molecular formula C18H25NO10S and a molecular weight of 447.46 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
• PubChem CID: 142436546
• Molecular Formula: C18H25NO10S
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.12
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
• SMILES: CC(=O)N[C@@H](C(=O)OCc1oc(=O)oc1C)C(C)(C)SC(=O)OCOC(=O)C(C)C
• InChI: InChI=1S/C18H25NO10S/c1-9(2)14(21)26-8-27-17(24)30-18(5,6)13(19-11(4)20)15(22)25-7-12-10(3)28-16(23)29-12/h9,13H,7-8H2,1-6H3,(H,19,20)/t13-/m0/s1
• InChIKey: URDFZDFGGBONAZ-ZDUSSCGKSA-N
• XLogP: 1.89
• TPSA: 151.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate (CID 142436546) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate is CC(=O)N[C@@H](C(=O)OCc1oc(=O)oc1C)C(C)(C)SC(=O)OCOC(=O)C(C)C.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?

The InChIKey is URDFZDFGGBONAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO10S/c1-9(2)14(21)26-8-27-17(24)30-18(5,6)13(19-11(4)20)15(22)25-7-12-10(3)28-16(23)29-12/h9,13H,7-8H2,1-6H3,(H,19,20)/t13-/m0/s1.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate has a molecular weight of 447.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate is sourced from PubChem (CID 142436546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).