3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid

C12H12BrN3O3 — CID 107799746

IUPAC3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrN3O3/c1-16(5-4-11(17)18)12(19)15-10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyVHJAXQPUHBUIHS-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.26
Rot. Bonds4

About 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid

3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 107799746) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID107799746
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C12H12BrN3O3/c1-16(5-4-11(17)18)12(19)15-10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyVHJAXQPUHBUIHS-UHFFFAOYSA-N
XLogP2.26
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-cyanophenyl)carbamoyl-methylamino]butanoic acid
CID 43329804
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
N-(5-bromo-2-cyanophenyl)-2-methylsulfanylacetamide
CID 104880341
2-[(5-bromo-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43555976
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid (CID 107799746) is 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is VHJAXQPUHBUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-16(5-4-11(17)18)12(19)15-10-6-9(13)3-2-8(10)7-14/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid?
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 326.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 107799746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).