3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H22N2O8 — CID 170908324

About 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170908324) has the molecular formula C15H22N2O8 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170908324
• Molecular Formula: C15H22N2O8
• Molecular Weight: 358.35 g/mol
• Exact Mass: 358.14
• IUPAC Name: 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CNC=C1C(=O)OC(C)(C)OC1=O)C(=O)O
• InChI: InChI=1S/C15H22N2O8/c1-14(2,3)25-13(22)17-9(10(18)19)7-16-6-8-11(20)23-15(4,5)24-12(8)21/h6,9,16H,7H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: HIHUKWJOOSNRPZ-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.35
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170908324) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CNC=C1C(=O)OC(C)(C)OC1=O)C(=O)O.

What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is HIHUKWJOOSNRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O8/c1-14(2,3)25-13(22)17-9(10(18)19)7-16-6-8-11(20)23-15(4,5)24-12(8)21/h6,9,16H,7H2,1-5H3,(H,17,22)(H,18,19).

What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 358.35 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170908324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).