[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate

C20H29N3O5 — CID 55540072

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H29N3O5/c1-12(15(24)22-18(27)23-20(5,6)7)28-16(25)13-9-8-10-14(11-13)21-17(26)19(2,3)4/h8-12H,1-7H3,(H,21,26)(H2,22,23,24,27)
InChIKeyNNRAXDBVHYEJKG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.84
Rot. Bonds4

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 55540072) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID55540072
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H29N3O5/c1-12(15(24)22-18(27)23-20(5,6)7)28-16(25)13-9-8-10-14(11-13)21-17(26)19(2,3)4/h8-12H,1-7H3,(H,21,26)(H2,22,23,24,27)
InChIKeyNNRAXDBVHYEJKG-UHFFFAOYSA-N
XLogP2.84
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-methoxybenzoate
CID 46668075
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539633
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate (CID 55540072) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate is CC(OC(=O)c1cccc(NC(=O)C(C)(C)C)c1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is NNRAXDBVHYEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-12(15(24)22-18(27)23-20(5,6)7)28-16(25)13-9-8-10-14(11-13)21-17(26)19(2,3)4/h8-12H,1-7H3,(H,21,26)(H2,22,23,24,27).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 391.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 55540072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).