3-oxo-3-(3-oxopropylamino)propanoic acid

C6H9NO4 — CID 171934014

IUPAC3-oxo-3-(3-oxopropylamino)propanoic acid
SMILESO=CCCNC(=O)CC(=O)O
InChIInChI=1S/C6H9NO4/c8-3-1-2-7-5(9)4-6(10)11/h3H,1-2,4H2,(H,7,9)(H,10,11)
InChIKeyVIXSTPAOFHFQGB-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.83
Rot. Bonds5

About 3-oxo-3-(3-oxopropylamino)propanoic acid

3-oxo-3-(3-oxopropylamino)propanoic acid (PubChem CID 171934014) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-oxo-3-(3-oxopropylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3-oxopropylamino)propanoic acid
PubChem CID171934014
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-oxo-3-(3-oxopropylamino)propanoic acid
SMILESO=CCCNC(=O)CC(=O)O
InChIInChI=1S/C6H9NO4/c8-3-1-2-7-5(9)4-6(10)11/h3H,1-2,4H2,(H,7,9)(H,10,11)
InChIKeyVIXSTPAOFHFQGB-UHFFFAOYSA-N
XLogP-0.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-oxopropylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(3-oxopropylamino)propanoic acid (CID 171934014) is 3-oxo-3-(3-oxopropylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3-oxopropylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(3-oxopropylamino)propanoic acid is O=CCCNC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(3-oxopropylamino)propanoic acid?
The InChIKey is VIXSTPAOFHFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c8-3-1-2-7-5(9)4-6(10)11/h3H,1-2,4H2,(H,7,9)(H,10,11).
What are the key properties of 3-oxo-3-(3-oxopropylamino)propanoic acid?
3-oxo-3-(3-oxopropylamino)propanoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 171934014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).