2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid

C12H15BrN2O4 — CID 62639776

IUPAC2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7(11(16)17)15(2)12(18)14-9-6-8(13)4-5-10(9)19-3/h4-7H,1-3H3,(H,14,18)(H,16,17)
InChIKeySRQXLGFRTINADA-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.39
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid

2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62639776) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID62639776
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCOc1ccc(Br)cc1NC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7(11(16)17)15(2)12(18)14-9-6-8(13)4-5-10(9)19-3/h4-7H,1-3H3,(H,14,18)(H,16,17)
InChIKeySRQXLGFRTINADA-UHFFFAOYSA-N
XLogP2.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic 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-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)propanamide;hydrochloride
CID 119292528
5-(5-bromo-2-methoxyanilino)-3-methyl-5-oxopentanoic acid
CID 62964590
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
2-[(5-bromo-2-methoxyphenyl)sulfamoyl]propanoic acid
CID 54968220
N-[(5-bromo-2-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 54967415
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225
3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 110902709
N-(5-bromo-2-methoxyphenyl)-2-methoxyacetamide
CID 61072543

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid (CID 62639776) is 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid is COc1ccc(Br)cc1NC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is SRQXLGFRTINADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7(11(16)17)15(2)12(18)14-9-6-8(13)4-5-10(9)19-3/h4-7H,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid?
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 331.17 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).