[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate

C21H23N3O6 — CID 46659339

IUPAC[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H23N3O6/c1-3-29-21(28)23-17-11-7-10-16(12-17)19(26)30-14(2)18(25)24-20(27)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,28)(H2,22,24,25,27)
InChIKeyOOGNPEQCQGWZPD-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.83
Rot. Bonds7

About [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (PubChem CID 46659339) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
PubChem CID46659339
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)c1
InChIInChI=1S/C21H23N3O6/c1-3-29-21(28)23-17-11-7-10-16(12-17)19(26)30-14(2)18(25)24-20(27)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,28)(H2,22,24,25,27)
InChIKeyOOGNPEQCQGWZPD-UHFFFAOYSA-N
XLogP2.83
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959179
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659765
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46625737
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958469
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570573

Frequently Asked Questions

What is the IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (CID 46659339) is [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)NC(=O)NCc2ccccc2)c1.
What is the InChIKey of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The InChIKey is OOGNPEQCQGWZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-3-29-21(28)23-17-11-7-10-16(12-17)19(26)30-14(2)18(25)24-20(27)22-13-15-8-5-4-6-9-15/h4-12,14H,3,13H2,1-2H3,(H,23,28)(H2,22,24,25,27).
What are the key properties of [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate has a molecular weight of 413.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46659339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).