2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid

C15H21NO3 — CID 115186176

IUPAC2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid
SMILESCc1ccc(N(C)C(=O)C(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9(2)13(15(18)19)14(17)16(5)12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H,18,19)
InChIKeyMXFPEJCIWJGAGL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid

2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid (PubChem CID 115186176) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid
PubChem CID115186176
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid
SMILESCc1ccc(N(C)C(=O)C(C(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9(2)13(15(18)19)14(17)16(5)12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H,18,19)
InChIKeyMXFPEJCIWJGAGL-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-(2,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 47313257
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
3-amino-N-(2,4-dimethylphenyl)-3-hydroxyimino-N,2-dimethylpropanamide
CID 76932122
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 62002506
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]butanoic acid
CID 62002129
2-[(2-fluorophenyl)-methylcarbamoyl]-3-methylbutanoic acid
CID 115186185
3-amino-N-(2,4-dimethylphenyl)-N-methyl-2-phenylpropanamide
CID 62876983
3-amino-N-(2,4-dimethylphenyl)-N-methylbutanamide
CID 115154049
1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
2-amino-N-(2,4-dimethylphenyl)-N-methylhexanamide
CID 113227828
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
2-[[(2,4-dimethylphenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 62003259

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid (CID 115186176) is 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid is Cc1ccc(N(C)C(=O)C(C(=O)O)C(C)C)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid?
The InChIKey is MXFPEJCIWJGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)13(15(18)19)14(17)16(5)12-7-6-10(3)8-11(12)4/h6-9,13H,1-5H3,(H,18,19).
What are the key properties of 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid?
2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)-methylcarbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 115186176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).