2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid

C13H16BrNO3 — CID 119346438

IUPAC2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid
SMILESCc1cc(CCC(=O)N(C)CC(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO3/c1-9-7-10(3-5-11(9)14)4-6-12(16)15(2)8-13(17)18/h3,5,7H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyNBHWHSSUPPTMIA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid

2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid (PubChem CID 119346438) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid
PubChem CID119346438
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid
SMILESCc1cc(CCC(=O)N(C)CC(=O)O)ccc1Br
InChIInChI=1S/C13H16BrNO3/c1-9-7-10(3-5-11(9)14)4-6-12(16)15(2)8-13(17)18/h3,5,7H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyNBHWHSSUPPTMIA-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

Analyze 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 43135768
4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
CID 167842148
2-[4-(2,5-dimethylphenyl)butanoyl-methylamino]acetic acid
CID 98017340
2-[[2-(2,5-dimethylphenyl)acetyl]-methylamino]acetic acid
CID 62538496
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
2-[methyl-[4-(2-methyl-4-pyridinyl)butanoyl]amino]acetic acid
CID 20689264
methyl 2-[3-(3-chloro-4-methylphenyl)propanoyl-methylamino]acetate
CID 43409176
3-(4-bromo-3-methylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119501581
cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676009
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
2-[5-(4-iodophenyl)pentanoyl-methylamino]acetic acid
CID 119346304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid (CID 119346438) is 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid is Cc1cc(CCC(=O)N(C)CC(=O)O)ccc1Br.
What is the InChIKey of 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid?
The InChIKey is NBHWHSSUPPTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-7-10(3-5-11(9)14)4-6-12(16)15(2)8-13(17)18/h3,5,7H,4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid?
2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic 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 2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 119346438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).