tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate

C17H24N2O4 — CID 58047471

IUPACtert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate
SMILESCC(=O)c1ccc(N)c(NC(=O)C(C)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O4/c1-10(8-15(21)23-17(3,4)5)16(22)19-14-9-12(11(2)20)6-7-13(14)18/h6-7,9-10H,8,18H2,1-5H3,(H,19,22)
InChIKeyLLEFPCYVNNXJCX-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate

tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate (PubChem CID 58047471) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate
PubChem CID58047471
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate
SMILESCC(=O)c1ccc(N)c(NC(=O)C(C)CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24N2O4/c1-10(8-15(21)23-17(3,4)5)16(22)19-14-9-12(11(2)20)6-7-13(14)18/h6-7,9-10H,8,18H2,1-5H3,(H,19,22)
InChIKeyLLEFPCYVNNXJCX-UHFFFAOYSA-N
XLogP2.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[1-(4-acetylphenyl)ethenylamino]butanedioate
CID 129077492
tert-butyl N-[(2S)-1-(2-amino-5-chloroanilino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 67048338
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
N-(2-amino-5-chlorophenyl)-2-methylpentanamide
CID 43209694
tert-butyl 3-[4-[[2-(4-amino-3-methoxyphenyl)acetyl]amino]phenyl]butanoate
CID 22994176
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
N-(5-acetyl-2-propan-2-yloxyphenyl)-2-methylpropanamide
CID 82156387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate (CID 58047471) is tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate is CC(=O)c1ccc(N)c(NC(=O)C(C)CC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate?
The InChIKey is LLEFPCYVNNXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10(8-15(21)23-17(3,4)5)16(22)19-14-9-12(11(2)20)6-7-13(14)18/h6-7,9-10H,8,18H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate?
tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate has a molecular weight of 320.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-acetyl-2-aminoanilino)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 58047471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).