3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid

C11H22N2O4 — CID 122181578

IUPAC3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid
SMILESCCCCN(C)CCC(=O)N(O)CCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-4-7-12(2)8-5-10(14)13(17)9-6-11(15)16/h17H,3-9H2,1-2H3,(H,15,16)
InChIKeyIDFRSUICHOQMDZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.80
Rot. Bonds9

About 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid

3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid (PubChem CID 122181578) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid
PubChem CID122181578
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid
SMILESCCCCN(C)CCC(=O)N(O)CCC(=O)O
InChIInChI=1S/C11H22N2O4/c1-3-4-7-12(2)8-5-10(14)13(17)9-6-11(15)16/h17H,3-9H2,1-2H3,(H,15,16)
InChIKeyIDFRSUICHOQMDZ-UHFFFAOYSA-N
XLogP0.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid?
The IUPAC name of 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid (CID 122181578) is 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid.
What is the SMILES notation for 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid?
The canonical SMILES for 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid is CCCCN(C)CCC(=O)N(O)CCC(=O)O.
What is the InChIKey of 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid?
The InChIKey is IDFRSUICHOQMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-4-7-12(2)8-5-10(14)13(17)9-6-11(15)16/h17H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid?
3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[butyl(methyl)amino]propanoyl-hydroxyamino]propanoic acid is sourced from PubChem (CID 122181578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).