[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

C15H18BrFN2O5 — CID 8525806

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C15H18BrFN2O5/c1-3-9(2)18-15(22)19-13(20)7-24-14(21)8-23-12-5-4-10(17)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1
InChIKeyHCCMLOTZRXZLIZ-VIFPVBQESA-N
MW405.22 g/mol
LogP2.13
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525806) has the molecular formula C15H18BrFN2O5 and a molecular weight of 405.22 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525806
Molecular FormulaC15H18BrFN2O5
Molecular Weight405.22 g/mol
Exact Mass404.04
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C15H18BrFN2O5/c1-3-9(2)18-15(22)19-13(20)7-24-14(21)8-23-12-5-4-10(17)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1
InChIKeyHCCMLOTZRXZLIZ-VIFPVBQESA-N
XLogP2.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate with MolForge

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525761
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 8909817
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815214
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982140
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924668
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 34650983
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8846429
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-benzylphenoxy)acetate
CID 9329396
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789096
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923873
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525806) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is CC[C@H](C)NC(=O)NC(=O)COC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is HCCMLOTZRXZLIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrFN2O5/c1-3-9(2)18-15(22)19-13(20)7-24-14(21)8-23-12-5-4-10(17)6-11(12)16/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20,22)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 405.22 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).