2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid

C15H19NO4 — CID 142214418

IUPAC2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-11(2)16(14(18)10-13(17)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,20)
InChIKeyAXRNEPXKVHXQNY-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.51
Rot. Bonds7

About 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid

2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid (PubChem CID 142214418) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
PubChem CID142214418
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-11(2)16(14(18)10-13(17)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,20)
InChIKeyAXRNEPXKVHXQNY-UHFFFAOYSA-N
XLogP1.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
N-(2-bromoethyl)-4-phenyl-N-propan-2-ylbutanamide
CID 80665156
(2S)-2-[(2-phenylacetyl)-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100721031
N-(2-hydroxyethyl)-2-(2-phenylethylsulfanyl)-N-propan-2-ylacetamide
CID 43572938
4-(2-hydroxyethylamino)-N-(2-phenylethyl)-N-propan-2-ylbenzamide
CID 174639834
(2S)-2-[[2-(2-fluorophenyl)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100727038
N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726790
N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100726781
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
1-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-(3-phenylpropyl)-1-propan-2-ylurea
CID 118398387

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid (CID 142214418) is 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is AXRNEPXKVHXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)16(14(18)10-13(17)15(19)20)9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid?
2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[2-phenylethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 142214418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).