2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid

C13H17BrN2O3 — CID 107813199

IUPAC2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(Br)c(N)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)16-11(17)8-5-6-9(14)10(15)7-8/h5-7H,3-4,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBEXBJDXHJKBQHB-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.40
Rot. Bonds5

About 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid

2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid (PubChem CID 107813199) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
PubChem CID107813199
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(Br)c(N)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)16-11(17)8-5-6-9(14)10(15)7-8/h5-7H,3-4,15H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBEXBJDXHJKBQHB-UHFFFAOYSA-N
XLogP2.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79807070
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
2-ethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79814143
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
3-amino-4-bromo-N-methylsulfonylbenzamide
CID 107813359
3-amino-4-bromo-N-(2-methylpropyl)benzamide
CID 39369897
2-[(3-acetamidobenzoyl)amino]-2-ethylbutanoic acid
CID 79813329
2-ethyl-2-(1,2,3,4-tetrahydroquinoline-6-carbonylamino)butanoic acid
CID 79814554
3-amino-4-bromo-N-(2-methyl-2-phenylpropyl)benzamide
CID 61139412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid (CID 107813199) is 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1ccc(Br)c(N)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid?
The InChIKey is BEXBJDXHJKBQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-13(4-2,12(18)19)16-11(17)8-5-6-9(14)10(15)7-8/h5-7H,3-4,15H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid?
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 107813199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).