[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate

C15H22N2O3 — CID 60720895

IUPAC[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-4-6-10(2)17-14(18)11(3)20-15(19)12-7-5-8-13(16)9-12/h5,7-11H,4,6,16H2,1-3H3,(H,17,18)
InChIKeyWKLBTBNWHNMQPY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.12
Rot. Bonds6

About [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate

[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate (PubChem CID 60720895) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
PubChem CID60720895
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate
SMILESCCCC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1
InChIInChI=1S/C15H22N2O3/c1-4-6-10(2)17-14(18)11(3)20-15(19)12-7-5-8-13(16)9-12/h5,7-11H,4,6,16H2,1-3H3,(H,17,18)
InChIKeyWKLBTBNWHNMQPY-UHFFFAOYSA-N
XLogP2.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 60665618
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[1-(diethylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 60720897
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
CID 115577455
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-(2-aminophenyl)acetate
CID 61320700
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
CID 61322426
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 3-aminobenzoate
CID 23744803

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The IUPAC name of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate (CID 60720895) is [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate.
What is the SMILES notation for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The canonical SMILES for [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate is CCCC(C)NC(=O)C(C)OC(=O)c1cccc(N)c1.
What is the InChIKey of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate?
The InChIKey is WKLBTBNWHNMQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-6-10(2)17-14(18)11(3)20-15(19)12-7-5-8-13(16)9-12/h5,7-11H,4,6,16H2,1-3H3,(H,17,18).
What are the key properties of [1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate?
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 3-aminobenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.12, 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-2-ylamino)propan-2-yl] 3-aminobenzoate is sourced from PubChem (CID 60720895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).