2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

C14H17BrN2O3 — CID 122083127

IUPAC2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccccc1Br)C1CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(14(19)20)17(10-6-7-10)8-13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTEZVJYLMXOOJP-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.33
Rot. Bonds6

About 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid

2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (PubChem CID 122083127) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
PubChem CID122083127
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccccc1Br)C1CC1
InChIInChI=1S/C14H17BrN2O3/c1-9(14(19)20)17(10-6-7-10)8-13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyGTEZVJYLMXOOJP-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083120
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100876
2-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115
2-[cyclopropyl-[2-(2,4-dichloroanilino)-2-oxoethyl]amino]propanoic acid
CID 122100904
2-[cyclopropyl-[2-(3,3-diphenylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 122100872
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
2-[cyclopropyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]propanoic acid
CID 122083148
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
2-[(2-bromophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978712
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
N-(2-bromophenyl)-2-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]acetamide
CID 111858986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid (CID 122083127) is 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CC(=O)Nc1ccccc1Br)C1CC1.
What is the InChIKey of 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
The InChIKey is GTEZVJYLMXOOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9(14(19)20)17(10-6-7-10)8-13(18)16-12-5-3-2-4-11(12)15/h2-5,9-10H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid?
2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122083127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).