2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid

C17H31N3O9 — CID 134210611

About 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid

2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid (PubChem CID 134210611) has the molecular formula C17H31N3O9 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
• PubChem CID: 134210611
• Molecular Formula: C17H31N3O9
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.21
• IUPAC Name: 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
• SMILES: CC(C)(C)OC(=O)C(CCCCN)NC(=O)NC(CCC(=O)O)C(=O)O.O=CO
• InChI: InChI=1S/C16H29N3O7.CH2O2/c1-16(2,3)26-14(24)11(6-4-5-9-17)19-15(25)18-10(13(22)23)7-8-12(20)21;2-1-3/h10-11H,4-9,17H2,1-3H3,(H,20,21)(H,22,23)(H2,18,19,25);1H,(H,2,3)
• InChIKey: KYFOXCHEAYPMKP-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 205.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid?

The IUPAC name of 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid (CID 134210611) is 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid.

What is the SMILES notation for 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid?

The canonical SMILES for 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid is CC(C)(C)OC(=O)C(CCCCN)NC(=O)NC(CCC(=O)O)C(=O)O.O=CO.

What is the InChIKey of 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid?

The InChIKey is KYFOXCHEAYPMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O7.CH2O2/c1-16(2,3)26-14(24)11(6-4-5-9-17)19-15(25)18-10(13(22)23)7-8-12(20)21;2-1-3/h10-11H,4-9,17H2,1-3H3,(H,20,21)(H,22,23)(H2,18,19,25);1H,(H,2,3).

What are the key properties of 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid?

2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid has a molecular weight of 421.45 g/mol, XLogP of 0.14, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid is sourced from PubChem (CID 134210611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).