2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid

C13H17BrN2O3 — CID 79721598

IUPAC2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Br)cc1N)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4,15H2,1-3H3,(H,18,19)
InChIKeyVHFJUDZXWBLHGX-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.36
Rot. Bonds4

About 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid

2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 79721598) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID79721598
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(Br)cc1N)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4,15H2,1-3H3,(H,18,19)
InChIKeyVHFJUDZXWBLHGX-UHFFFAOYSA-N
XLogP2.36
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-[(2-bromo-4-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107986624
2-[(2-bromo-5-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62825454
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
CID 79721744
2-amino-N-tert-butyl-N-ethylbenzamide
CID 15894058
2-amino-4-bromo-N-cyclopropyl-N-methylbenzamide
CID 79714357
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62820062
2-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 79714030
2-amino-4-bromo-N-butyl-N-phenylbenzamide
CID 79705607
2-[ethyl-(2-fluoro-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 102881941
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 79721598) is 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1ccc(Br)cc1N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is VHFJUDZXWBLHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-16(13(2,3)12(18)19)11(17)9-6-5-8(14)7-10(9)15/h5-7H,4,15H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid?
2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 79721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).