2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid

C13H17ClN2O3 — CID 65221871

IUPAC2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1cccc(Cl)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(2)8(13(18)19)6-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,7-8,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyBUEOVZIJOUDKSD-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.21
Rot. Bonds6

About 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid

2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid (PubChem CID 65221871) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid
PubChem CID65221871
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNc1cccc(Cl)c1C(N)=O)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-7(2)8(13(18)19)6-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,7-8,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyBUEOVZIJOUDKSD-UHFFFAOYSA-N
XLogP2.21
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-carbamoyl-3-chloroanilino)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

3-(2-carbamoyl-3-chloroanilino)propanoic acid
CID 62501578
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-6-chlorobenzamide
CID 115310251
2-chloro-6-(methylamino)benzamide
CID 58906344
2-[[4-(aminomethyl)phenyl]methylamino]-6-chlorobenzamide
CID 81089935
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
3-chloro-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 142678332
2-[(2-carbamoyl-3-fluoroanilino)methyl]butanoic acid
CID 79513210
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
2,6-dichlorobenzamide;hydrochloride
CID 172775002
4-[(2-carbamoyl-3-chloroanilino)methyl]oxane-4-carboxylic acid
CID 115438731

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid (CID 65221871) is 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid is CC(C)C(CNc1cccc(Cl)c1C(N)=O)C(=O)O.
What is the InChIKey of 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid?
The InChIKey is BUEOVZIJOUDKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7(2)8(13(18)19)6-16-10-5-3-4-9(14)11(10)12(15)17/h3-5,7-8,16H,6H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid?
2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-3-chloroanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).