3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid

C12H14BrNO4 — CID 114144195

IUPAC3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNBBNCTDKABGIOP-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.59
Rot. Bonds5

About 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid

3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid (PubChem CID 114144195) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
PubChem CID114144195
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNBBNCTDKABGIOP-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(2,2-difluoroethyl)-5-methylbenzamide
CID 81002658
2-bromo-N-(2-chloropropyl)-5-methylbenzamide
CID 114296737
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
3-[(2-hydroxy-3-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 106107196
methyl 3-[(2,5-dibromobenzoyl)amino]-2-hydroxypropanoate
CID 104920530
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-bromo-N-(4-bromo-2-ethylbutyl)-5-methylbenzamide
CID 114317834
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid (CID 114144195) is 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1cc(C)ccc1Br)C(=O)O.
What is the InChIKey of 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid?
The InChIKey is NBBNCTDKABGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-3-4-9(13)8(5-7)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid?
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).