4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid

C12H14BrNO4 — CID 107729441

IUPAC4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(17)18)4-5-14-11(16)9-6-8(13)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyJXDXABJDRZOTFZ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.00
Rot. Bonds5

About 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid

4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 107729441) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID107729441
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C12H14BrNO4/c1-7(12(17)18)4-5-14-11(16)9-6-8(13)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyJXDXABJDRZOTFZ-UHFFFAOYSA-N
XLogP2.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
5-bromo-2-hydroxy-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103877758
5-bromo-2-hydroxy-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 103719384
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
5-bromo-2-hydroxy-N-(2-methylbutyl)benzamide
CID 107729737
3-[(5-bromo-2-hydroxybenzoyl)amino]propyl-dimethylazanium
CID 7188682
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
N-(3-aminopropyl)-5-bromo-2-hydroxybenzamide
CID 104872204
5-bromo-2-hydroxy-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829917
5-bromo-2-hydroxy-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 107729906
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
5-bromo-N-(4-chlorobutyl)-2-hydroxybenzamide
CID 107730547

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid (CID 107729441) is 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc(Br)ccc1O)C(=O)O.
What is the InChIKey of 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is JXDXABJDRZOTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(12(17)18)4-5-14-11(16)9-6-8(13)2-3-10(9)15/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid?
4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 107729441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).