2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid

C13H17BrN2O3 — CID 114901061

IUPAC2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-7(2)10(13(18)19)6-16-11-5-8(14)3-4-9(11)12(15)17/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyOOOTYKVDSQUMBN-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.32
Rot. Bonds6

About 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid

2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid (PubChem CID 114901061) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
PubChem CID114901061
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1cc(Br)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-7(2)10(13(18)19)6-16-11-5-8(14)3-4-9(11)12(15)17/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyOOOTYKVDSQUMBN-UHFFFAOYSA-N
XLogP2.32
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic 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

2-[(2-amino-3-hydroxybutyl)amino]-4-bromobenzamide
CID 114905562
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
2-(5-bromo-2-carbamoylanilino)-3-methoxypropanoic acid
CID 114901138
4-bromo-2-(2-phenylpropylamino)benzoic acid
CID 114907492
2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid
CID 65221871
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152
2-(5-bromo-2-carbamoylanilino)pent-4-ynoic acid
CID 114901176

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid (CID 114901061) is 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid is CC(C)C(CNc1cc(Br)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid?
The InChIKey is OOOTYKVDSQUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7(2)10(13(18)19)6-16-11-5-8(14)3-4-9(11)12(15)17/h3-5,7,10,16H,6H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid?
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114901061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).