3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid

C11H12BrNO4 — CID 24706938

IUPAC3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(Br)c(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-17-7-2-3-9(12)8(6-7)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)
InChIKeyNONSUFBCUJWSNZ-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.66
Rot. Bonds5

About 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid

3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid (PubChem CID 24706938) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
PubChem CID24706938
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccc(Br)c(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-17-7-2-3-9(12)8(6-7)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15)
InChIKeyNONSUFBCUJWSNZ-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
2-bromo-N-[3-(tert-butylamino)-3-oxopropyl]-5-methoxybenzamide
CID 115609106
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
2-bromo-5-methoxy-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 102685066
2-bromo-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 27646500

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid (CID 24706938) is 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid is COc1ccc(Br)c(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid?
The InChIKey is NONSUFBCUJWSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-17-7-2-3-9(12)8(6-7)11(16)13-5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid?
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 24706938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).