3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid

C15H21NO3 — CID 116537045

IUPAC3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
SMILESCc1ccc(N(C)C(=O)C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10-6-8-11(9-7-10)16(5)13(17)12(14(18)19)15(2,3)4/h6-9,12H,1-5H3,(H,18,19)
InChIKeyBBQRZHPTQYDDKC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.70
Rot. Bonds3

About 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid

3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid (PubChem CID 116537045) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
PubChem CID116537045
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid
SMILESCc1ccc(N(C)C(=O)C(C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10-6-8-11(9-7-10)16(5)13(17)12(14(18)19)15(2,3)4/h6-9,12H,1-5H3,(H,18,19)
InChIKeyBBQRZHPTQYDDKC-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.70
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

(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
CID 70572600
3-chloro-N,2-dimethyl-N-(4-methylphenyl)propanamide
CID 62726677
2-amino-3-hydroxy-N-methyl-N-(4-methylphenyl)propanamide
CID 115179676
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
ethane;N-methyl-N-(4-methylphenyl)acetamide
CID 143974566
2-(aminodiazenyl)-N-methyl-N-(4-methylphenyl)-2-phenylacetamide
CID 135021683
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
2-amino-N-(4-fluorophenyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 106151346
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
3-amino-N,2,2-trimethyl-N-(4-methylphenyl)propanamide;hydrochloride
CID 119706053
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate
CID 163945586

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid (CID 116537045) is 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid is Cc1ccc(N(C)C(=O)C(C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid?
The InChIKey is BBQRZHPTQYDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-6-8-11(9-7-10)16(5)13(17)12(14(18)19)15(2,3)4/h6-9,12H,1-5H3,(H,18,19).
What are the key properties of 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[methyl-(4-methylphenyl)carbamoyl]butanoic acid is sourced from PubChem (CID 116537045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).