[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate

C16H22N2O4 — CID 18195539

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H22N2O4/c1-4-11(2)18-15(20)10-22-16(21)14-7-5-13(6-8-14)9-17-12(3)19/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyXZEMCNKVOZDWHG-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.39
Rot. Bonds7

About [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate

[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate (PubChem CID 18195539) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
PubChem CID18195539
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C16H22N2O4/c1-4-11(2)18-15(20)10-22-16(21)14-7-5-13(6-8-14)9-17-12(3)19/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyXZEMCNKVOZDWHG-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[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-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819019
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573846
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate (CID 18195539) is [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate is CCC(C)NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is XZEMCNKVOZDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-11(2)18-15(20)10-22-16(21)14-7-5-13(6-8-14)9-17-12(3)19/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18195539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).