methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate

C11H11BrFNO3 — CID 61141421

IUPACmethyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFNO3/c1-6(11(16)17-2)14-10(15)8-4-3-7(13)5-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyUKIOHFBDYORYSE-LURJTMIESA-N
MW304.12 g/mol
LogP1.88
Rot. Bonds3

About methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate

methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate (PubChem CID 61141421) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
PubChem CID61141421
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Namemethyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C11H11BrFNO3/c1-6(11(16)17-2)14-10(15)8-4-3-7(13)5-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyUKIOHFBDYORYSE-LURJTMIESA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
2-bromo-4-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 60739114
2-bromo-4-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46579861
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
2-bromo-4-fluoro-N-[1-(3-fluorophenyl)ethyl]benzamide
CID 51206122
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate (CID 61141421) is methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate?
The InChIKey is UKIOHFBDYORYSE-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-6(11(16)17-2)14-10(15)8-4-3-7(13)5-9(8)12/h3-6H,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate?
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate has a molecular weight of 304.12 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 61141421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).