2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid

C13H15BrN2O6 — CID 120531771

IUPAC2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O6/c1-13(7-22-2,12(18)19)15-11(17)5-8-3-4-9(16(20)21)6-10(8)14/h3-4,6H,5,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVBMXJTXDGDNJIH-UHFFFAOYSA-N
MW375.18 g/mol
LogP1.51
Rot. Bonds7

About 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid

2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid (PubChem CID 120531771) has the molecular formula C13H15BrN2O6 and a molecular weight of 375.18 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
PubChem CID120531771
Molecular FormulaC13H15BrN2O6
Molecular Weight375.18 g/mol
Exact Mass374.01
IUPAC Name2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C13H15BrN2O6/c1-13(7-22-2,12(18)19)15-11(17)5-8-3-4-9(16(20)21)6-10(8)14/h3-4,6H,5,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyVBMXJTXDGDNJIH-UHFFFAOYSA-N
XLogP1.51
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106276928
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531418

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid (CID 120531771) is 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NC(=O)Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is VBMXJTXDGDNJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O6/c1-13(7-22-2,12(18)19)15-11(17)5-8-3-4-9(16(20)21)6-10(8)14/h3-4,6H,5,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid?
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 375.18 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 120531771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).