4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid

C14H17NO4 — CID 504885

IUPAC4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
SMILESCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H17NO4/c1-15(13(17)10-12(16)14(18)19)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,19)
InChIKeyUQSRXSMRJDSXNI-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.12
Rot. Bonds7

About 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid

4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504885) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
PubChem CID504885
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid
SMILESCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C14H17NO4/c1-15(13(17)10-12(16)14(18)19)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,19)
InChIKeyUQSRXSMRJDSXNI-UHFFFAOYSA-N
XLogP1.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid (CID 504885) is 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid is CN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is UQSRXSMRJDSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15(13(17)10-12(16)14(18)19)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,18,19).
What are the key properties of 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid?
4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-phenylpropyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).