[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate

C16H24N2O3 — CID 61323252

IUPAC[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
SMILESCCC(CC)NC(=O)C(C)OC(=O)c1c(C)cccc1N
InChIInChI=1S/C16H24N2O3/c1-5-12(6-2)18-15(19)11(4)21-16(20)14-10(3)8-7-9-13(14)17/h7-9,11-12H,5-6,17H2,1-4H3,(H,18,19)
InChIKeyBGIJLWXXMBPVMY-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds6

About [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate

[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate (PubChem CID 61323252) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
PubChem CID61323252
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
SMILESCCC(CC)NC(=O)C(C)OC(=O)c1c(C)cccc1N
InChIInChI=1S/C16H24N2O3/c1-5-12(6-2)18-15(19)11(4)21-16(20)14-10(3)8-7-9-13(14)17/h7-9,11-12H,5-6,17H2,1-4H3,(H,18,19)
InChIKeyBGIJLWXXMBPVMY-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

2-(2-amino-6-methylbenzoyl)oxybutanoic acid
CID 64661796
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-amino-6-ethoxybenzoate
CID 81396387
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
CID 61323030
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
[1-(ethylamino)-1-oxopropan-2-yl] 2-amino-6-ethoxybenzoate
CID 81414134
2-(2-amino-6-ethoxybenzoyl)oxypropanoic acid
CID 81413977
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
2-amino-6-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 61112835
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081124
2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081123
propan-2-yl 2-amino-6-(2-ethoxy-2-oxoethyl)benzoate
CID 64695545

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate?
The IUPAC name of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate (CID 61323252) is [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate?
The canonical SMILES for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate is CCC(CC)NC(=O)C(C)OC(=O)c1c(C)cccc1N.
What is the InChIKey of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate?
The InChIKey is BGIJLWXXMBPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-12(6-2)18-15(19)11(4)21-16(20)14-10(3)8-7-9-13(14)17/h7-9,11-12H,5-6,17H2,1-4H3,(H,18,19).
What are the key properties of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate?
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate has a molecular weight of 292.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate is sourced from PubChem (CID 61323252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).