3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid

C11H12BrClN2O3 — CID 122080167

IUPAC3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H12BrClN2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17)
InChIKeyDUMKQOQHQDCGHP-UHFFFAOYSA-N
MW335.59 g/mol
LogP3.04
Rot. Bonds4

About 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid

3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122080167) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122080167
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H12BrClN2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17)
InChIKeyDUMKQOQHQDCGHP-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
CID 103858616
3-(3,5-dichlorophenyl)-1-methyl-1-(2-phenylethyl)urea
CID 3596842
1-(3-bromo-5-chlorophenyl)-3-(3,5-dichlorophenyl)urea
CID 172725439
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
1-(3,5-dibromophenyl)-3-(3,5-dichlorophenyl)urea
CID 175721758
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
3-[[3-chloro-4-(propylcarbamoyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122077547

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid (CID 122080167) is 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc(Cl)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is DUMKQOQHQDCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-15(3-2-10(16)17)11(18)14-9-5-7(12)4-8(13)6-9/h4-6H,2-3H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid?
3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 335.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122080167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).