3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid

C17H19NO12S — CID 135337985

About 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid

3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid (PubChem CID 135337985) has the molecular formula C17H19NO12S and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
• PubChem CID: 135337985
• Molecular Formula: C17H19NO12S
• Molecular Weight: 461.40 g/mol
• Exact Mass: 461.06
• IUPAC Name: 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
• SMILES: Cc1oc(=O)oc1COC(=O)NC(C(=O)O)C(C)(C)SC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C17H19NO12S/c1-7-9(29-14(22)27-7)5-25-13(21)18-11(12(19)20)17(3,4)31-16(24)26-6-10-8(2)28-15(23)30-10/h11H,5-6H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: DTOVVTKDFHKKGO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 188.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?

The IUPAC name of 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid (CID 135337985) is 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?

The canonical SMILES for 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid is Cc1oc(=O)oc1COC(=O)NC(C(=O)O)C(C)(C)SC(=O)OCc1oc(=O)oc1C.

What is the InChIKey of 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?

The InChIKey is DTOVVTKDFHKKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO12S/c1-7-9(29-14(22)27-7)5-25-13(21)18-11(12(19)20)17(3,4)31-16(24)26-6-10-8(2)28-15(23)30-10/h11H,5-6H2,1-4H3,(H,18,21)(H,19,20).

What are the key properties of 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid?

3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid has a molecular weight of 461.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid is sourced from PubChem (CID 135337985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).