4-oxo-4-(2-propoxyethylamino)butanoic acid

C9H17NO4 — CID 2734186

IUPAC4-oxo-4-(2-propoxyethylamino)butanoic acid
SMILESCCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyVDVDJXXUQWEPTD-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.39
Rot. Bonds8

About 4-oxo-4-(2-propoxyethylamino)butanoic acid

4-oxo-4-(2-propoxyethylamino)butanoic acid (PubChem CID 2734186) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-oxo-4-(2-propoxyethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-propoxyethylamino)butanoic acid
PubChem CID2734186
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-oxo-4-(2-propoxyethylamino)butanoic acid
SMILESCCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyVDVDJXXUQWEPTD-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-propoxyethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-propoxyethylamino)butanoic acid (CID 2734186) is 4-oxo-4-(2-propoxyethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-propoxyethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-propoxyethylamino)butanoic acid is CCCOCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(2-propoxyethylamino)butanoic acid?
The InChIKey is VDVDJXXUQWEPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-2-6-14-7-5-10-8(11)3-4-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-4-(2-propoxyethylamino)butanoic acid?
4-oxo-4-(2-propoxyethylamino)butanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-propoxyethylamino)butanoic acid is sourced from PubChem (CID 2734186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).