benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate

C24H29NO4 — CID 102498622

IUPACbenzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OCc1ccccc1)c1cc(C)c(C)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C24H29NO4/c1-15-12-19(20(13-16(15)2)25-23(28)24(4,5)6)21(17(3)26)22(27)29-14-18-10-8-7-9-11-18/h7-13,21H,14H2,1-6H3,(H,25,28)
InChIKeyHLKQCRIEJWDPDA-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.70
Rot. Bonds6

About benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate

benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate (PubChem CID 102498622) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate
PubChem CID102498622
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namebenzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OCc1ccccc1)c1cc(C)c(C)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C24H29NO4/c1-15-12-19(20(13-16(15)2)25-23(28)24(4,5)6)21(17(3)26)22(27)29-14-18-10-8-7-9-11-18/h7-13,21H,14H2,1-6H3,(H,25,28)
InChIKeyHLKQCRIEJWDPDA-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
N-(2-benzylperoxyphenyl)-2,2-dimethylpropanamide
CID 135074317
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate
CID 15240296
2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
CID 90117385
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
(2-oxo-2-phenylmethoxyethyl) (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 134410908
benzyl (2S)-2-aminopropanoate
CID 726858
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate?
The IUPAC name of benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate (CID 102498622) is benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate.
What is the SMILES notation for benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate?
The canonical SMILES for benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate is CC(=O)C(C(=O)OCc1ccccc1)c1cc(C)c(C)cc1NC(=O)C(C)(C)C.
What is the InChIKey of benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate?
The InChIKey is HLKQCRIEJWDPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15-12-19(20(13-16(15)2)25-23(28)24(4,5)6)21(17(3)26)22(27)29-14-18-10-8-7-9-11-18/h7-13,21H,14H2,1-6H3,(H,25,28).
What are the key properties of benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate?
benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate has a molecular weight of 395.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate is sourced from PubChem (CID 102498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).