2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid

C16H21NO4 — CID 504890

IUPAC2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid
SMILESCCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-2-10-17(15(19)12-14(18)16(20)21)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,20,21)
InChIKeyZGFGZTDTEUNQSZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.90
Rot. Bonds9

About 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid

2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid (PubChem CID 504890) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid
PubChem CID504890
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid
SMILESCCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-2-10-17(15(19)12-14(18)16(20)21)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,20,21)
InChIKeyZGFGZTDTEUNQSZ-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.90
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 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid (CID 504890) is 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid is CCCN(CCCc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid?
The InChIKey is ZGFGZTDTEUNQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-10-17(15(19)12-14(18)16(20)21)11-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,20,21).
What are the key properties of 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid?
2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-phenylpropyl(propyl)amino]butanoic acid is sourced from PubChem (CID 504890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).