2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid

C11H12BrClN2O3 — CID 43466879

IUPAC2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZACRTTVLFGTUJM-UHFFFAOYSA-N
MW335.59 g/mol
LogP2.10
Rot. Bonds5

About 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid

2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43466879) has the molecular formula C11H12BrClN2O3 and a molecular weight of 335.59 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43466879
Molecular FormulaC11H12BrClN2O3
Molecular Weight335.59 g/mol
Exact Mass333.97
IUPAC Name2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C11H12BrClN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZACRTTVLFGTUJM-UHFFFAOYSA-N
XLogP2.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.59
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
(2R)-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid
CID 83194030
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
2-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353955
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79812553
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid (CID 43466879) is 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid is CC(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is ZACRTTVLFGTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3/c1-6(11(17)18)14-5-10(16)15-9-3-2-7(12)4-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid?
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 335.59 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).