2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H19BrFNO4 — CID 103879018

IUPAC2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO4/c1-14(2,3)22-13(21)18(5)15(4,12(19)20)10-8-9(16)6-7-11(10)17/h6-8H,1-5H3,(H,19,20)
InChIKeyXZXDTAJMABMSOJ-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.75
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 103879018) has the molecular formula C15H19BrFNO4 and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID103879018
Molecular FormulaC15H19BrFNO4
Molecular Weight376.22 g/mol
Exact Mass375.05
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO4/c1-14(2,3)22-13(21)18(5)15(4,12(19)20)10-8-9(16)6-7-11(10)17/h6-8H,1-5H3,(H,19,20)
InChIKeyXZXDTAJMABMSOJ-UHFFFAOYSA-N
XLogP3.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
CID 88593909
(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 86593103
2-(5-bromo-2-fluorophenyl)-N,2-dimethylpropanehydrazide
CID 116845964
2-[acetyl(methyl)amino]-2-(2-fluorophenyl)propanoic acid
CID 55232992
2-(5-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 150097607
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
2-[acetyl(methyl)amino]-2-(3-bromo-4-fluorophenyl)propanoic acid
CID 63705313
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate;hydrochloride
CID 169430160
tert-butyl N-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 67294198

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 103879018) is 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)C(C)(C(=O)O)c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is XZXDTAJMABMSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO4/c1-14(2,3)22-13(21)18(5)15(4,12(19)20)10-8-9(16)6-7-11(10)17/h6-8H,1-5H3,(H,19,20).
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 376.22 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 103879018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).