3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid

C16H26N6O7 — CID 147579685

About 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid

3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid (PubChem CID 147579685) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
• PubChem CID: 147579685
• Molecular Formula: C16H26N6O7
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.19
• IUPAC Name: 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid
• SMILES: CCCC(NC(=O)NC(COC=O)Cn1cc(C(N)CC(=O)O)nn1)C(=O)OC
• InChI: InChI=1S/C16H26N6O7/c1-3-4-12(15(26)28-2)19-16(27)18-10(8-29-9-23)6-22-7-13(20-21-22)11(17)5-14(24)25/h7,9-12H,3-6,8,17H2,1-2H3,(H,24,25)(H2,18,19,27)
• InChIKey: FWDXFHMTVURRTM-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 187.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?

The IUPAC name of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid (CID 147579685) is 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid.

What is the SMILES notation for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?

The canonical SMILES for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid is CCCC(NC(=O)NC(COC=O)Cn1cc(C(N)CC(=O)O)nn1)C(=O)OC.

What is the InChIKey of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?

The InChIKey is FWDXFHMTVURRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7/c1-3-4-12(15(26)28-2)19-16(27)18-10(8-29-9-23)6-22-7-13(20-21-22)11(17)5-14(24)25/h7,9-12H,3-6,8,17H2,1-2H3,(H,24,25)(H2,18,19,27).

What are the key properties of 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid?

3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid has a molecular weight of 414.42 g/mol, XLogP of -1.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-3-[1-[3-formyloxy-2-[(1-methoxy-1-oxopentan-2-yl)carbamoylamino]propyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 147579685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).