3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid

C12H15BrN2O3 — CID 61190821

IUPAC3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-15(8-7-11(16)17)12(18)14-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyRHVZGVUABWTLNZ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.78
Rot. Bonds5

About 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid

3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61190821) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
PubChem CID61190821
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1ccccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-2-15(8-7-11(16)17)12(18)14-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyRHVZGVUABWTLNZ-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 3-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]propanoate
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3-[(2-amino-2-phenylacetyl)-ethylamino]propanoic acid
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N-(2-bromophenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid (CID 61190821) is 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is RHVZGVUABWTLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-15(8-7-11(16)17)12(18)14-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid?
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61190821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).