3-amino-2-(3-bromoanilino)-3-oxopropanoic acid

C9H9BrN2O3 — CID 67723108

IUPAC3-amino-2-(3-bromoanilino)-3-oxopropanoic acid
SMILESNC(=O)C(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c10-5-2-1-3-6(4-5)12-7(8(11)13)9(14)15/h1-4,7,12H,(H2,11,13)(H,14,15)
InChIKeyUDGAGJXHKFSOFG-UHFFFAOYSA-N
MW273.09 g/mol
LogP0.80
Rot. Bonds4

About 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid

3-amino-2-(3-bromoanilino)-3-oxopropanoic acid (PubChem CID 67723108) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-bromoanilino)-3-oxopropanoic acid
PubChem CID67723108
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name3-amino-2-(3-bromoanilino)-3-oxopropanoic acid
SMILESNC(=O)C(Nc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c10-5-2-1-3-6(4-5)12-7(8(11)13)9(14)15/h1-4,7,12H,(H2,11,13)(H,14,15)
InChIKeyUDGAGJXHKFSOFG-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromoanilino)-3-hydroxypropanamide
CID 104711177
2-(3-bromoanilino)pentanamide
CID 61005208
2-(3-bromoanilino)-2-cyclopentylacetamide
CID 62069844
2-(3-bromoanilino)-2-(4-chlorophenyl)acetamide
CID 54891742
2-(3-bromoanilino)-2-(4-propan-2-ylphenyl)acetamide
CID 61006544
2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)acetamide
CID 61005304
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
2-(3-bromoanilino)-2-(3-hydroxyphenyl)acetic acid
CID 54890261
2-(3-bromoanilino)-2-(2,4-dichlorophenyl)acetamide
CID 61005205
2-(3-bromoanilino)nonanamide
CID 54892272
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
CID 60993854

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid (CID 67723108) is 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid is NC(=O)C(Nc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid?
The InChIKey is UDGAGJXHKFSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-5-2-1-3-6(4-5)12-7(8(11)13)9(14)15/h1-4,7,12H,(H2,11,13)(H,14,15).
What are the key properties of 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid?
3-amino-2-(3-bromoanilino)-3-oxopropanoic acid has a molecular weight of 273.09 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-bromoanilino)-3-oxopropanoic acid is sourced from PubChem (CID 67723108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).