[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C15H19N3O7 — CID 7789096

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O7/c1-3-10(2)16-15(21)17-13(19)8-25-14(20)9-24-12-7-5-4-6-11(12)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,19,21)/t10-/m1/s1
InChIKeyKFNJTRMBOGFYBD-SNVBAGLBSA-N
MW353.33 g/mol
LogP1.14
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7789096) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7789096
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O7/c1-3-10(2)16-15(21)17-13(19)8-25-14(20)9-24-12-7-5-4-6-11(12)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,19,21)/t10-/m1/s1
InChIKeyKFNJTRMBOGFYBD-SNVBAGLBSA-N
XLogP1.14
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
CID 7819293
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 8909817
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982140
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329396
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 46790248
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815214
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925625
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525806
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924668

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 7789096) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is KFNJTRMBOGFYBD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-3-10(2)16-15(21)17-13(19)8-25-14(20)9-24-12-7-5-4-6-11(12)18(22)23/h4-7,10H,3,8-9H2,1-2H3,(H2,16,17,19,21)/t10-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 353.33 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7789096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).