[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate

C15H21N3O4 — CID 46793074

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H21N3O4/c1-9(2)10(3)17-13(19)8-22-14(20)11-4-6-12(7-5-11)18-15(16)21/h4-7,9-10H,8H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyRHFHNPKJDPLYNQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.49
Rot. Bonds6

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate (PubChem CID 46793074) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
PubChem CID46793074
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H21N3O4/c1-9(2)10(3)17-13(19)8-22-14(20)11-4-6-12(7-5-11)18-15(16)21/h4-7,9-10H,8H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyRHFHNPKJDPLYNQ-UHFFFAOYSA-N
XLogP1.49
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
CID 2527364
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985566
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate (CID 46793074) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate is CC(C)C(C)NC(=O)COC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
The InChIKey is RHFHNPKJDPLYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)10(3)17-13(19)8-22-14(20)11-4-6-12(7-5-11)18-15(16)21/h4-7,9-10H,8H2,1-3H3,(H,17,19)(H3,16,18,21).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate has a molecular weight of 307.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 46793074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).