2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid

C14H19NO3 — CID 82821169

IUPAC2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1cccc(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9(2)10-6-5-7-11(8-10)15-12(16)14(3,4)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyBECNWPOEIWATBT-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.86
Rot. Bonds4

About 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid

2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid (PubChem CID 82821169) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid
PubChem CID82821169
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1cccc(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9(2)10-6-5-7-11(8-10)15-12(16)14(3,4)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyBECNWPOEIWATBT-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 13309478
2-amino-2-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 79797513
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
CID 93090529
3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
(2R)-2-amino-3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 28973657
3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61196314
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
4-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid (CID 82821169) is 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid is CC(C)c1cccc(NC(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The InChIKey is BECNWPOEIWATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)10-6-5-7-11(8-10)15-12(16)14(3,4)13(17)18/h5-9H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 82821169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).