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

C13H13NO6 — CID 110465917

IUPAC2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO6/c15-10(8-4-2-1-3-5-8)7-11(16)14-9(13(19)20)6-12(17)18/h1-5,9H,6-7H2,(H,14,16)(H,17,18)(H,19,20)
InChIKeyWYIPQDZQHOKENX-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.30
Rot. Bonds7

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

2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid (PubChem CID 110465917) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
PubChem CID110465917
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO6/c15-10(8-4-2-1-3-5-8)7-11(16)14-9(13(19)20)6-12(17)18/h1-5,9H,6-7H2,(H,14,16)(H,17,18)(H,19,20)
InChIKeyWYIPQDZQHOKENX-UHFFFAOYSA-N
XLogP0.30
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic 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

2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-(ethylamino)-4-oxo-4-phenylbutanoic acid
CID 23008759

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid (CID 110465917) is 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid is O=C(O)CC(NC(=O)CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid?
The InChIKey is WYIPQDZQHOKENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-10(8-4-2-1-3-5-8)7-11(16)14-9(13(19)20)6-12(17)18/h1-5,9H,6-7H2,(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid?
2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid has a molecular weight of 279.25 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-3-phenylpropanoyl)amino]butanedioic acid is sourced from PubChem (CID 110465917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).