[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate

C15H21N3O4 — CID 2527364

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H21N3O4/c1-3-11(4-2)17-13(19)9-22-14(20)10-5-7-12(8-6-10)18-15(16)21/h5-8,11H,3-4,9H2,1-2H3,(H,17,19)(H3,16,18,21)
InChIKeyZOCMFHYHYBJZRE-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.64
Rot. Bonds7

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate (PubChem CID 2527364) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
PubChem CID2527364
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H21N3O4/c1-3-11(4-2)17-13(19)9-22-14(20)10-5-7-12(8-6-10)18-15(16)21/h5-8,11H,3-4,9H2,1-2H3,(H,17,19)(H3,16,18,21)
InChIKeyZOCMFHYHYBJZRE-UHFFFAOYSA-N
XLogP1.64
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate with MolForge

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015974
[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
CID 61490108
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate (CID 2527364) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate is CCC(CC)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate?
The InChIKey is ZOCMFHYHYBJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-11(4-2)17-13(19)9-22-14(20)10-5-7-12(8-6-10)18-15(16)21/h5-8,11H,3-4,9H2,1-2H3,(H,17,19)(H3,16,18,21).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate has a molecular weight of 307.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2527364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).