3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C15H21BrN2O3 — CID 62853547

IUPAC3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C15H21BrN2O3/c1-5-18(8-11(4)14(19)20)15(21)17-13-9(2)6-12(16)7-10(13)3/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyAKXHTVCWOBKROL-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.64
Rot. Bonds5

About 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62853547) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62853547
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C15H21BrN2O3/c1-5-18(8-11(4)14(19)20)15(21)17-13-9(2)6-12(16)7-10(13)3/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyAKXHTVCWOBKROL-UHFFFAOYSA-N
XLogP3.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic 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-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
2-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 61183574
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[ethyl-[(4-propylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62851938

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62853547) is 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is AKXHTVCWOBKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-5-18(8-11(4)14(19)20)15(21)17-13-9(2)6-12(16)7-10(13)3/h6-7,11H,5,8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62853547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).