[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate

C15H22N2O3 — CID 61490234

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(N)c1C
InChIInChI=1S/C15H22N2O3/c1-4-11(5-2)17-14(18)9-20-15(19)12-7-6-8-13(16)10(12)3/h6-8,11H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyBIQNHKXENSLPLM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.04
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate (PubChem CID 61490234) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
PubChem CID61490234
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cccc(N)c1C
InChIInChI=1S/C15H22N2O3/c1-4-11(5-2)17-14(18)9-20-15(19)12-7-6-8-13(16)10(12)3/h6-8,11H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyBIQNHKXENSLPLM-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate 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

[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61320756
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18075722
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61485788
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
CID 7771336
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 2500439
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-oxo-2-(pentan-3-ylamino)ethyl] 5-amino-2-methylpyridine-3-carboxylate
CID 61490232
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate (CID 61490234) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate is CCC(CC)NC(=O)COC(=O)c1cccc(N)c1C.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate?
The InChIKey is BIQNHKXENSLPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-11(5-2)17-14(18)9-20-15(19)12-7-6-8-13(16)10(12)3/h6-8,11H,4-5,9,16H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate is sourced from PubChem (CID 61490234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).