3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid

C13H17NO3 — CID 115163213

IUPAC3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
SMILESCC(C)Cc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)7-10-3-5-11(6-4-10)14-12(15)8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAEVFCUZQYPHYRW-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.30
Rot. Bonds5

About 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid

3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid (PubChem CID 115163213) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
PubChem CID115163213
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
SMILESCC(C)Cc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-9(2)7-10-3-5-11(6-4-10)14-12(15)8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAEVFCUZQYPHYRW-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194334
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
methyl 2-[4-(2-methylpropyl)anilino]-2-oxoacetate
CID 115142143
trimethyl-[[4-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]phenyl]methyl]azanium iodide
CID 10115860
2-imidazol-1-yl-N-[4-(2-methylpropyl)phenyl]acetamide
CID 134220505
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane
CID 160972485
3-amino-2-hydroxy-N-[4-(2-methylpropyl)phenyl]propanamide
CID 115180236
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538268

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid (CID 115163213) is 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid is CC(C)Cc1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid?
The InChIKey is AEVFCUZQYPHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)7-10-3-5-11(6-4-10)14-12(15)8-13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid?
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 115163213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).