3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid

C12H13BrN2O5 — CID 64671855

IUPAC3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrN2O5/c1-12(2,6-10(16)17)14-11(18)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySGTOMJQQHJKWPL-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.34
Rot. Bonds5

About 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid

3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64671855) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64671855
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H13BrN2O5/c1-12(2,6-10(16)17)14-11(18)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySGTOMJQQHJKWPL-UHFFFAOYSA-N
XLogP2.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-5-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672122
3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 64671123
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
CID 115309751
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 64671855) is 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is SGTOMJQQHJKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-12(2,6-10(16)17)14-11(18)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64671855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).