4-oxo-4-(3-propan-2-ylanilino)butanoic acid

C13H17NO3 — CID 43396404

IUPAC4-oxo-4-(3-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9(2)10-4-3-5-11(8-10)14-12(15)6-7-13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyINXIDQCDJXWBCY-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.61
Rot. Bonds5

About 4-oxo-4-(3-propan-2-ylanilino)butanoic acid

4-oxo-4-(3-propan-2-ylanilino)butanoic acid (PubChem CID 43396404) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-oxo-4-(3-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-propan-2-ylanilino)butanoic acid
PubChem CID43396404
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-oxo-4-(3-propan-2-ylanilino)butanoic acid
SMILESCC(C)c1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-9(2)10-4-3-5-11(8-10)14-12(15)6-7-13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyINXIDQCDJXWBCY-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
2-(2-hydroxyphenyl)-N-(3-propan-2-ylphenyl)acetamide
CID 78990924
4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoic acid
CID 43877722
3-amino-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 43123771
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211
2-ethylsulfonyl-N-(3-propan-2-ylphenyl)acetamide
CID 47207398
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-propan-2-ylphenyl)butanamide
CID 18128072
3-(3-methoxyphenyl)-N-(3-propan-2-ylphenyl)propanamide
CID 36568159
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-oxo-4-(3-propan-2-ylanilino)butanoic acid (CID 43396404) is 4-oxo-4-(3-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-propan-2-ylanilino)butanoic acid is CC(C)c1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-oxo-4-(3-propan-2-ylanilino)butanoic acid?
The InChIKey is INXIDQCDJXWBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)10-4-3-5-11(8-10)14-12(15)6-7-13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-(3-propan-2-ylanilino)butanoic acid?
4-oxo-4-(3-propan-2-ylanilino)butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 43396404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).