3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid

C16H23NO3 — CID 62935245

IUPAC3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
SMILESCCCc1ccccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-4-7-12-8-5-6-9-13(12)17-14(18)10-16(2,3)11-15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDCQBOTFXOAMKCC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.47
Rot. Bonds7

About 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid

3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid (PubChem CID 62935245) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
PubChem CID62935245
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
SMILESCCCc1ccccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-4-7-12-8-5-6-9-13(12)17-14(18)10-16(2,3)11-15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDCQBOTFXOAMKCC-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-5-oxo-5-[2-(trifluoromethyl)anilino]pentanoic acid
CID 60699495
ethane;N-(2-propylphenyl)acetamide
CID 142804217
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297764
(2R)-2-amino-3,3-dimethyl-N-(2-propylphenyl)butanamide
CID 103928701
N-[2-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 60653327
2,3-dimethyl-4-oxo-4-(2-propylanilino)butanoic acid
CID 103497022
4-amino-N-(2-propylphenyl)pentanamide;hydrochloride
CID 120559764
N-(3-hydroxypropyl)-N'-(2-propylphenyl)oxamide
CID 47224610
1,1-diethyl-3-(2-propylphenyl)urea
CID 113233204
1-(2-propylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583957
1-benzyl-1-(2-hydroxyethyl)-3-(2-propylphenyl)urea
CID 110896766
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062073

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid (CID 62935245) is 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid is CCCc1ccccc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid?
The InChIKey is DCQBOTFXOAMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-7-12-8-5-6-9-13(12)17-14(18)10-16(2,3)11-15(19)20/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid?
3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid is sourced from PubChem (CID 62935245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).