3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid

C15H21NO3 — CID 115186248

IUPAC3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
SMILESCc1cccc(CN(C)C(=O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)13(15(18)19)14(17)16(4)9-12-7-5-6-11(3)8-12/h5-8,10,13H,9H2,1-4H3,(H,18,19)
InChIKeyJBQCCOZBDFWGBK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.31
Rot. Bonds5

About 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid

3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid (PubChem CID 115186248) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
PubChem CID115186248
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid
SMILESCc1cccc(CN(C)C(=O)C(C(=O)O)C(C)C)c1
InChIInChI=1S/C15H21NO3/c1-10(2)13(15(18)19)14(17)16(4)9-12-7-5-6-11(3)8-12/h5-8,10,13H,9H2,1-4H3,(H,18,19)
InChIKeyJBQCCOZBDFWGBK-UHFFFAOYSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.31
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

3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 79202080
3-amino-2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 115180689
2-bromo-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 62855223
N,2-dimethyl-3-(methylamino)-N-[(3-methylphenyl)methyl]propanamide;hydrochloride
CID 119717227
2-(hydroxymethyl)-N-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 115186654
2-methyl-3-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]propanoic acid
CID 62671339
N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147840
2-amino-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181119
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid (CID 115186248) is 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid is Cc1cccc(CN(C)C(=O)C(C(=O)O)C(C)C)c1.
What is the InChIKey of 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid?
The InChIKey is JBQCCOZBDFWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)13(15(18)19)14(17)16(4)9-12-7-5-6-11(3)8-12/h5-8,10,13H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid?
3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-[(3-methylphenyl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).