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

C12H15NO3 — CID 62230571

IUPAC3-oxo-3-(3-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-8(2)9-4-3-5-10(6-9)13-11(14)7-12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHLWLNCQZCLPADB-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.22
Rot. Bonds4

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

3-oxo-3-(3-propan-2-ylanilino)propanoic acid (PubChem CID 62230571) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-oxo-3-(3-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3-propan-2-ylanilino)propanoic acid
PubChem CID62230571
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-oxo-3-(3-propan-2-ylanilino)propanoic acid
SMILESCC(C)c1cccc(NC(=O)CC(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-8(2)9-4-3-5-10(6-9)13-11(14)7-12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHLWLNCQZCLPADB-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.22
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-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
2-(2-hydroxyphenyl)-N-(3-propan-2-ylphenyl)acetamide
CID 78990924
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
3-amino-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 43123771
2-ethylsulfonyl-N-(3-propan-2-ylphenyl)acetamide
CID 47207398
2-[[2-oxo-2-(3-propan-2-ylanilino)ethyl]amino]pentanoic acid
CID 43632015
2-(4-aminophenyl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 43298954
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
2,2-dimethyl-3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 82821169
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-oxo-3-(3-propan-2-ylanilino)propanoic acid (CID 62230571) is 3-oxo-3-(3-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-oxo-3-(3-propan-2-ylanilino)propanoic acid is CC(C)c1cccc(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
The InChIKey is HLWLNCQZCLPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)9-4-3-5-10(6-9)13-11(14)7-12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-oxo-3-(3-propan-2-ylanilino)propanoic acid?
3-oxo-3-(3-propan-2-ylanilino)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 62230571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).