4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid

C16H21NO4 — CID 504943

IUPAC4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CCN(Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(2)8-9-17(11-13-6-4-3-5-7-13)15(19)10-14(18)16(20)21/h3-7,12H,8-11H2,1-2H3,(H,20,21)
InChIKeyVEHYYLLPEZEXDJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.11
Rot. Bonds8

About 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid

4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504943) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid
PubChem CID504943
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid
SMILESCC(C)CCN(Cc1ccccc1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(2)8-9-17(11-13-6-4-3-5-7-13)15(19)10-14(18)16(20)21/h3-7,12H,8-11H2,1-2H3,(H,20,21)
InChIKeyVEHYYLLPEZEXDJ-UHFFFAOYSA-N
XLogP2.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.11
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

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
4-[(4-Fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid
CID 9964938
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277
4-(4-Benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 2761126
(3S)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723632
4-[Benzyl(tert-butoxycarbonyl)amino]butanoic acid
CID 22507600

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid (CID 504943) is 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid is CC(C)CCN(Cc1ccccc1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is VEHYYLLPEZEXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(2)8-9-17(11-13-6-4-3-5-7-13)15(19)10-14(18)16(20)21/h3-7,12H,8-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid?
4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(3-methylbutyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).