5-anilino-4,4-dimethyl-5-oxopentanoic acid

C13H17NO3 — CID 826118

IUPAC5-anilino-4,4-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CCC(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,9-8-11(15)16)12(17)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBXIHJIUNVGBGPD-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.52
Rot. Bonds5

About 5-anilino-4,4-dimethyl-5-oxopentanoic acid

5-anilino-4,4-dimethyl-5-oxopentanoic acid (PubChem CID 826118) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-anilino-4,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-anilino-4,4-dimethyl-5-oxopentanoic acid
PubChem CID826118
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-anilino-4,4-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CCC(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,9-8-11(15)16)12(17)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyBXIHJIUNVGBGPD-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethyl-1-N,3-N,5-N,7-N,9-N,11-N,13-N,15-N,17-N,19-N,21-N,23-N,25-N,27-N,29-N-pentadecakis-phenyltriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxamide
CID 88975553
4-anilino-4-methylhexanoic acid
CID 70438970
methyl 5-anilino-2,2-dimethyl-5-oxopentanoate
CID 70281853
ethane;2,2,4-trimethyl-4-methylsulfanyl-N-phenylpentanamide
CID 145483758
3-[[4-[(2,2-dimethyl-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 119222892
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
2-amino-2-methyl-N-phenylpropanamide;hydrochloride
CID 53409029
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
2,2-dichloro-4-hydroxy-N-phenylbutanamide
CID 23345439
4-hydroxy-4-methyl-N-phenylpentanamide
CID 564630
N'-hydroxy-2,2-dimethyl-N-phenylpropanediamide
CID 90850690

Frequently Asked Questions

What is the IUPAC name of 5-anilino-4,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-anilino-4,4-dimethyl-5-oxopentanoic acid (CID 826118) is 5-anilino-4,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-anilino-4,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-anilino-4,4-dimethyl-5-oxopentanoic acid is CC(C)(CCC(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of 5-anilino-4,4-dimethyl-5-oxopentanoic acid?
The InChIKey is BXIHJIUNVGBGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,9-8-11(15)16)12(17)14-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 5-anilino-4,4-dimethyl-5-oxopentanoic acid?
5-anilino-4,4-dimethyl-5-oxopentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-4,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 826118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).