2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid

C11H12BrNO4 — CID 62627469

IUPAC2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(Br)cc1O
InChIInChI=1S/C11H12BrNO4/c1-6(11(16)17)13(2)10(15)8-4-3-7(12)5-9(8)14/h3-6,14H,1-2H3,(H,16,17)
InChIKeyKAHYIUNUXDGWFP-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid

2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid (PubChem CID 62627469) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
PubChem CID62627469
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)c1ccc(Br)cc1O
InChIInChI=1S/C11H12BrNO4/c1-6(11(16)17)13(2)10(15)8-4-3-7(12)5-9(8)14/h3-6,14H,1-2H3,(H,16,17)
InChIKeyKAHYIUNUXDGWFP-UHFFFAOYSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1-chloropropan-2-yl)-2-hydroxy-N-methylbenzamide
CID 104555603
4-bromo-2-hydroxy-N,N-di(propan-2-yl)benzamide
CID 132991594
2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
CID 81110546
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401
2,4-dibromo-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 103885573
2-[methyl-(2-methyl-4-pentan-3-ylbenzoyl)amino]propanoic acid
CID 142901652
4-bromo-N-[3-(dimethylamino)propyl]-2-hydroxy-N-methylbenzamide
CID 55228118
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
2,4-dibromo-N-butan-2-yl-N-methylbenzamide
CID 103883121
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid (CID 62627469) is 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)c1ccc(Br)cc1O.
What is the InChIKey of 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid?
The InChIKey is KAHYIUNUXDGWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-6(11(16)17)13(2)10(15)8-4-3-7(12)5-9(8)14/h3-6,14H,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid?
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 62627469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).