3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid

C15H19F2NO4 — CID 75383614

IUPAC3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
SMILESCOCCCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO4/c1-22-8-2-3-14(19)18(7-6-15(20)21)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyOUVOBZRLWPROCR-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.19
Rot. Bonds9

About 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid (PubChem CID 75383614) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
PubChem CID75383614
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid
SMILESCOCCCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO4/c1-22-8-2-3-14(19)18(7-6-15(20)21)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,20,21)
InChIKeyOUVOBZRLWPROCR-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid (CID 75383614) is 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid is COCCCC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid?
The InChIKey is OUVOBZRLWPROCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-22-8-2-3-14(19)18(7-6-15(20)21)10-11-4-5-12(16)13(17)9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid has a molecular weight of 315.32 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(4-methoxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 75383614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).