2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid

C19H19NO4 — CID 91929757

IUPAC2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid
SMILESO=C(CC(=O)C(=O)O)NCCCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
InChIKeyHIIOKWJFTADLMM-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.45
Rot. Bonds8

About 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid

2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid (PubChem CID 91929757) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid
PubChem CID91929757
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid
SMILESO=C(CC(=O)C(=O)O)NCCCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
InChIKeyHIIOKWJFTADLMM-UHFFFAOYSA-N
XLogP2.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-hydroxy-4-oxo-4-[3-(3-phenylphenyl)propylamino]but-2-enoic acid
CID 70694869
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624
3-(3-aminophenyl)-N-(3-phenylpropyl)propanamide
CID 28713423
N-chloro-2-(3-phenylphenyl)ethanamine
CID 88912569
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 2099230
3-(4-methylsulfanylphenyl)-N-[2-oxo-2-(3-phenylpropylamino)ethyl]benzamide
CID 134801377
5-(3-phenylphenyl)pentan-1-ol
CID 57054310
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
N-methyl-6-(3-phenylphenyl)hexan-1-amine
CID 142524763

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid (CID 91929757) is 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid is O=C(CC(=O)C(=O)O)NCCCc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid?
The InChIKey is HIIOKWJFTADLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24).
What are the key properties of 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid?
2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-(3-phenylphenyl)propylamino]butanoic acid is sourced from PubChem (CID 91929757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).