2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid

C12H13BrN2O5 — CID 43091887

IUPAC2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
InChIKeyQGPOUJBWQJYVDD-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.20
Rot. Bonds5

About 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid

2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 43091887) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID43091887
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18)
InChIKeyQGPOUJBWQJYVDD-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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'}

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Related Compounds

(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 43091887) is 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is QGPOUJBWQJYVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-6(2)10(12(17)18)14-11(16)7-3-4-8(13)9(5-7)15(19)20/h3-6,10H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid?
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43091887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).