3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

C15H17F2NO3 — CID 86779621

IUPAC3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-10(2)7-14(19)18(6-5-15(20)21)9-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyMZRNTPJMJXCVBB-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.73
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (PubChem CID 86779621) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
PubChem CID86779621
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-10(2)7-14(19)18(6-5-15(20)21)9-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21)
InChIKeyMZRNTPJMJXCVBB-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (CID 86779621) is 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is CC(C)=CC(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The InChIKey is MZRNTPJMJXCVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-10(2)7-14(19)18(6-5-15(20)21)9-11-3-4-12(16)13(17)8-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 86779621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).