4-oxo-4-(1-phenylethylamino)butanoic acid

C12H15NO3 — CID 2826757

IUPAC4-oxo-4-(1-phenylethylamino)butanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWUEKFTPKHWMMIP-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.73
Rot. Bonds5

About 4-oxo-4-(1-phenylethylamino)butanoic acid

4-oxo-4-(1-phenylethylamino)butanoic acid (PubChem CID 2826757) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-oxo-4-(1-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-phenylethylamino)butanoic acid
PubChem CID2826757
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-oxo-4-(1-phenylethylamino)butanoic acid
SMILESCC(NC(=O)CCC(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyWUEKFTPKHWMMIP-UHFFFAOYSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenylethylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(1-phenylethylamino)butanoic acid (CID 2826757) is 4-oxo-4-(1-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-phenylethylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-phenylethylamino)butanoic acid is CC(NC(=O)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-4-(1-phenylethylamino)butanoic acid?
The InChIKey is WUEKFTPKHWMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-6,9H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-oxo-4-(1-phenylethylamino)butanoic acid?
4-oxo-4-(1-phenylethylamino)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenylethylamino)butanoic acid is sourced from PubChem (CID 2826757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).