2-hydroperoxy-4-(propylamino)butanoic acid

C7H15NO4 — CID 91367847

IUPAC2-hydroperoxy-4-(propylamino)butanoic acid
SMILESCCCNCCC(OO)C(=O)O
InChIInChI=1S/C7H15NO4/c1-2-4-8-5-3-6(12-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)
InChIKeyVOYZKTOFQRZGGZ-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.32
Rot. Bonds7

About 2-hydroperoxy-4-(propylamino)butanoic acid

2-hydroperoxy-4-(propylamino)butanoic acid (PubChem CID 91367847) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-hydroperoxy-4-(propylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroperoxy-4-(propylamino)butanoic acid
PubChem CID91367847
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name2-hydroperoxy-4-(propylamino)butanoic acid
SMILESCCCNCCC(OO)C(=O)O
InChIInChI=1S/C7H15NO4/c1-2-4-8-5-3-6(12-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)
InChIKeyVOYZKTOFQRZGGZ-UHFFFAOYSA-N
XLogP0.32
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-4-(propylamino)butanoic acid?
The IUPAC name of 2-hydroperoxy-4-(propylamino)butanoic acid (CID 91367847) is 2-hydroperoxy-4-(propylamino)butanoic acid.
What is the SMILES notation for 2-hydroperoxy-4-(propylamino)butanoic acid?
The canonical SMILES for 2-hydroperoxy-4-(propylamino)butanoic acid is CCCNCCC(OO)C(=O)O.
What is the InChIKey of 2-hydroperoxy-4-(propylamino)butanoic acid?
The InChIKey is VOYZKTOFQRZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-2-4-8-5-3-6(12-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-hydroperoxy-4-(propylamino)butanoic acid?
2-hydroperoxy-4-(propylamino)butanoic acid has a molecular weight of 177.20 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-4-(propylamino)butanoic acid is sourced from PubChem (CID 91367847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).