[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate

C12H17N3O3 — CID 61322545

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H17N3O3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyRKFSGGJEJHGUNR-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.53
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate (PubChem CID 61322545) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
PubChem CID61322545
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
SMILESCC(C)NC(=O)COC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H17N3O3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyRKFSGGJEJHGUNR-UHFFFAOYSA-N
XLogP0.53
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
CID 104538497
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
2-(5-amino-2-methylphenoxy)-N-propan-2-ylacetamide
CID 43520249
[2-oxo-2-(propan-2-ylamino)ethyl] 3-aminothiophene-2-carboxylate
CID 61316599
[2-[ethyl(methyl)amino]-2-oxoethyl] 2,4-diaminobenzoate
CID 61321408
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509062

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate (CID 61322545) is [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate is CC(C)NC(=O)COC(=O)c1ccc(N)cc1N.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate?
The InChIKey is RKFSGGJEJHGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)15-11(16)6-18-12(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6,13-14H2,1-2H3,(H,15,16).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate has a molecular weight of 251.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate is sourced from PubChem (CID 61322545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).