3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid

C13H18N2O3 — CID 81273843

IUPAC3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(NC(C)(C)CC(=O)O)ccc1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8-6-9(4-5-10(8)12(14)18)15-13(2,3)7-11(16)17/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyJJSXMTKHVLKYIU-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds5

About 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid

3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid (PubChem CID 81273843) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
PubChem CID81273843
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(NC(C)(C)CC(=O)O)ccc1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8-6-9(4-5-10(8)12(14)18)15-13(2,3)7-11(16)17/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyJJSXMTKHVLKYIU-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(4-carbamoyl-3-methylanilino)-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

4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273308
4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
CID 113470481
4-[(3-amino-2,2-difluoropropyl)amino]-2-methylbenzamide
CID 114384441
4-[2-(ethylamino)ethylamino]-2-methylbenzamide
CID 81279586
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
2-methyl-4-(3-methylpentan-3-ylamino)benzoic acid
CID 106329957
4-[3-(4-tert-butylphenyl)propanoylamino]-2-methylbenzamide
CID 56517357
4-(3-aminobutylamino)-2-methylbenzamide
CID 81279593
2-methyl-4-(piperidin-4-ylmethylamino)benzamide
CID 81279242
4-[(4-amino-3-methoxybutanoyl)amino]-2-methylbenzamide
CID 120591731
2-[1-[2-(4-carbamoyl-3-methylanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 119115370

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid (CID 81273843) is 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid is Cc1cc(NC(C)(C)CC(=O)O)ccc1C(N)=O.
What is the InChIKey of 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The InChIKey is JJSXMTKHVLKYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-6-9(4-5-10(8)12(14)18)15-13(2,3)7-11(16)17/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17).
What are the key properties of 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 81273843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).