[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate

C16H24N2O3 — CID 60720823

IUPAC[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
SMILESCCC(C)(C)NC(=O)C(C)OC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-6-16(4,5)18-14(19)11(3)21-15(20)12-8-7-10(2)13(17)9-12/h7-9,11H,6,17H2,1-5H3,(H,18,19)
InChIKeyWWSRHKJECVVJNY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds5

About [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate

[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate (PubChem CID 60720823) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
PubChem CID60720823
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
SMILESCCC(C)(C)NC(=O)C(C)OC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C16H24N2O3/c1-6-16(4,5)18-14(19)11(3)21-15(20)12-8-7-10(2)13(17)9-12/h7-9,11H,6,17H2,1-5H3,(H,18,19)
InChIKeyWWSRHKJECVVJNY-UHFFFAOYSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate with MolForge

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Related Compounds

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321456
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7406844
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
CID 61322897
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 9289571
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] acetate
CID 137320952
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The IUPAC name of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate (CID 60720823) is [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The canonical SMILES for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate is CCC(C)(C)NC(=O)C(C)OC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
The InChIKey is WWSRHKJECVVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-6-16(4,5)18-14(19)11(3)21-15(20)12-8-7-10(2)13(17)9-12/h7-9,11H,6,17H2,1-5H3,(H,18,19).
What are the key properties of [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate?
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate has a molecular weight of 292.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 60720823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).