3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid

C13H17NO3 — CID 115163381

IUPAC3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
SMILESCCCc1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-10-4-6-11(7-5-10)9-14-12(15)8-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFVIDVWOMDJMRTO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.73
Rot. Bonds6

About 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid

3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid (PubChem CID 115163381) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
PubChem CID115163381
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
SMILESCCCc1ccc(CNC(=O)CC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-10-4-6-11(7-5-10)9-14-12(15)8-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFVIDVWOMDJMRTO-UHFFFAOYSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.73
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

3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
methyl N-[(4-propylphenyl)methyl]carbamate
CID 110780430
3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115164577
3-amino-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115181300
2,2,2-trifluoro-N-[(4-propylphenyl)methyl]acetamide
CID 115190239
(4-butylphenyl)methylcarbamic acid
CID 22507604
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N-[(4-fluorophenyl)methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 9393708
N'-benzyl-N-propylpropanediamide
CID 108940601

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid (CID 115163381) is 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid is CCCc1ccc(CNC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid?
The InChIKey is FVIDVWOMDJMRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-10-4-6-11(7-5-10)9-14-12(15)8-13(16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid?
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115163381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).