2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid

C15H21NO5 — CID 116536593

IUPAC2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)C(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)13(17)16-10-8-9(20-4)6-7-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)
InChIKeyMZLXATKZXYNKIQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.39
Rot. Bonds5

About 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536593) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536593
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)C(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)13(17)16-10-8-9(20-4)6-7-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19)
InChIKeyMZLXATKZXYNKIQ-UHFFFAOYSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
(2R)-2-amino-N-[2-(difluoromethoxy)-5-methoxyphenyl]-3,3-dimethylbutanamide
CID 103928752
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 61148145
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
(2R)-N-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 890330
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082643

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536593) is 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid is COc1ccc(OC)c(NC(=O)C(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is MZLXATKZXYNKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)12(14(18)19)13(17)16-10-8-9(20-4)6-7-11(10)21-5/h6-8,12H,1-5H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).