2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid

C12H13NO4 — CID 110465900

IUPAC2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
SMILESCC(NC(=O)CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-10(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyQODSTGCDIPNVDO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.85
Rot. Bonds5

About 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid

2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid (PubChem CID 110465900) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
PubChem CID110465900
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
SMILESCC(NC(=O)CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-10(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17)
InChIKeyQODSTGCDIPNVDO-UHFFFAOYSA-N
XLogP0.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
CID 110465917
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
(2S)-2-[[2-[benzoyl(benzyl)amino]acetyl]amino]propanoic acid
CID 157056155
ditert-butyl 2-[(3-oxo-3-phenylpropanoyl)amino]propanedioate
CID 139641956
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
(2R)-2-[[2-(2-iodophenyl)acetyl]amino]propanoic acid
CID 120526942
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid?
The IUPAC name of 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid (CID 110465900) is 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid is CC(NC(=O)CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid?
The InChIKey is QODSTGCDIPNVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(12(16)17)13-11(15)7-10(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid?
2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 110465900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).