3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid

C13H16BrNO3 — CID 120525052

IUPAC3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
SMILESCc1cc(Br)ccc1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-7-11(14)4-3-10(9)8-12(16)15(2)6-5-13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDPYOOXJEWPVMGW-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.23
Rot. Bonds5

About 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid

3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid (PubChem CID 120525052) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
PubChem CID120525052
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid
SMILESCc1cc(Br)ccc1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-7-11(14)4-3-10(9)8-12(16)15(2)6-5-13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyDPYOOXJEWPVMGW-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
7-[[2-(4-bromo-2-methylphenyl)acetyl]amino]heptanoic acid
CID 120524083
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
N-[(4-bromo-2-methylphenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 154754676
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362742
N-[(4-bromo-2-methylphenyl)methyl]-N-methyl-2-pyridin-4-ylacetamide
CID 122142220

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid (CID 120525052) is 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid is Cc1cc(Br)ccc1CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid?
The InChIKey is DPYOOXJEWPVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-7-11(14)4-3-10(9)8-12(16)15(2)6-5-13(17)18/h3-4,7H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid?
3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-methylphenyl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 120525052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).