[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C17H19N3O5 — CID 8954963

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H19N3O5/c1-10-14(11(2)25-20-10)16(22)24-12(3)15(21)19-17(23)18-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyNPFDTPDYZDQHHJ-LBPRGKRZSA-N
MW345.36 g/mol
LogP1.86
Rot. Bonds5

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 8954963) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID8954963
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C17H19N3O5/c1-10-14(11(2)25-20-10)16(22)24-12(3)15(21)19-17(23)18-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H2,18,19,21,23)/t12-/m0/s1
InChIKeyNPFDTPDYZDQHHJ-LBPRGKRZSA-N
XLogP1.86
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3955885
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196909
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 46623172
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959179
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550447
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549843
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 46619422
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310531
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625557
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-acetylthiophene-2-carboxylate
CID 18123327

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 8954963) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is NPFDTPDYZDQHHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-14(11(2)25-20-10)16(22)24-12(3)15(21)19-17(23)18-9-13-7-5-4-6-8-13/h4-8,12H,9H2,1-3H3,(H2,18,19,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8954963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).