[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

C16H24N2O3 — CID 60719924

IUPAC[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)NCCC(C)C)c1N
InChIInChI=1S/C16H24N2O3/c1-10(2)8-9-18-15(19)12(4)21-16(20)13-7-5-6-11(3)14(13)17/h5-7,10,12H,8-9,17H2,1-4H3,(H,18,19)
InChIKeyCIFKRMBKJXTEOP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.28
Rot. Bonds6

About [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (PubChem CID 60719924) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
PubChem CID60719924
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)NCCC(C)C)c1N
InChIInChI=1S/C16H24N2O3/c1-10(2)8-9-18-15(19)12(4)21-16(20)13-7-5-6-11(3)14(13)17/h5-7,10,12H,8-9,17H2,1-4H3,(H,18,19)
InChIKeyCIFKRMBKJXTEOP-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 17419619
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 46815266
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-amino-3-chlorobenzoate
CID 24531323
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-amino-3-methylbenzoate
CID 60730477
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
2-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81187295
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
CID 115936129
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (CID 60719924) is [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The canonical SMILES for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OC(C)C(=O)NCCC(C)C)c1N.
What is the InChIKey of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The InChIKey is CIFKRMBKJXTEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)8-9-18-15(19)12(4)21-16(20)13-7-5-6-11(3)14(13)17/h5-7,10,12H,8-9,17H2,1-4H3,(H,18,19).
What are the key properties of [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate has a molecular weight of 292.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 60719924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).