5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid

C₈H₁₄N₂O₄ — CID 174327511

About 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid

5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid (PubChem CID 174327511) has the molecular formula C₈H₁₄N₂O₄ and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
• PubChem CID: 174327511
• Molecular Formula: C₈H₁₄N₂O₄
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.10
• IUPAC Name: 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NCC=CO)C(=O)O
• InChI: InChI=1S/C8H14N2O4/c9-7(12)3-2-6(8(13)14)10-4-1-5-11/h1,5-6,10-11H,2-4H2,(H2,9,12)(H,13,14)
• InChIKey: JYHIBDQWFKUHTG-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	202.21
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid (CID 174327511) is 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid is NC(=O)CCC(NCC=CO)C(=O)O.

What is the InChIKey of 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid?

The InChIKey is JYHIBDQWFKUHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c9-7(12)3-2-6(8(13)14)10-4-1-5-11/h1,5-6,10-11H,2-4H2,(H2,9,12)(H,13,14).

What are the key properties of 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid?

5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid has a molecular weight of 202.21 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-(3-hydroxyprop-2-enylamino)-5-oxopentanoic acid is sourced from PubChem (CID 174327511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174327511 — identifiers, structure, computed properties (public domain)

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