3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid

C16H15F2NO4 — CID 119208086

IUPAC3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H15F2NO4/c1-10-2-5-14(23-10)16(22)19(7-6-15(20)21)9-11-3-4-12(17)13(18)8-11/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChIKeyCXIJZOMKHBSJEW-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.98
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid (PubChem CID 119208086) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
PubChem CID119208086
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H15F2NO4/c1-10-2-5-14(23-10)16(22)19(7-6-15(20)21)9-11-3-4-12(17)13(18)8-11/h2-5,8H,6-7,9H2,1H3,(H,20,21)
InChIKeyCXIJZOMKHBSJEW-UHFFFAOYSA-N
XLogP2.98
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
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-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208068
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
CID 119208049
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid (CID 119208086) is 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid is Cc1ccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)o1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid?
The InChIKey is CXIJZOMKHBSJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-10-2-5-14(23-10)16(22)19(7-6-15(20)21)9-11-3-4-12(17)13(18)8-11/h2-5,8H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 2.98, 6 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-(5-methylfuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119208086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).