3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid

C14H19NO3 — CID 115163373

IUPAC3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
SMILESCC(C)(C)c1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)11-6-4-10(5-7-11)9-15-12(16)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCOXOOYPWTUEIFC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.08
Rot. Bonds4

About 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid

3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid (PubChem CID 115163373) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
PubChem CID115163373
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
SMILESCC(C)(C)c1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)11-6-4-10(5-7-11)9-15-12(16)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCOXOOYPWTUEIFC-UHFFFAOYSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.08
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

N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115163381
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
N-[(4-tert-butylphenyl)methyl]-2-naphthalen-2-ylacetamide
CID 68703244
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443
4-tert-butyl-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115577854
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
4-amino-N-[(4-tert-butylphenyl)methyl]-3-methoxybutanamide
CID 120588034
3-(4-tert-butylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019825
N-[(4-tert-butylphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 155669977

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid (CID 115163373) is 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid is CC(C)(C)c1ccc(CNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is COXOOYPWTUEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)11-6-4-10(5-7-11)9-15-12(16)8-13(17)18/h4-7H,8-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid?
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115163373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).