3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid

C19H18F3NO4 — CID 119208139

IUPAC3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H18F3NO4/c1-12(27-15-4-2-3-14(20)10-15)19(26)23(8-7-18(24)25)11-13-5-6-16(21)17(22)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25)
InChIKeyYAKSSRJAIUNSAE-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.37
Rot. Bonds8

About 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid (PubChem CID 119208139) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
PubChem CID119208139
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H18F3NO4/c1-12(27-15-4-2-3-14(20)10-15)19(26)23(8-7-18(24)25)11-13-5-6-16(21)17(22)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25)
InChIKeyYAKSSRJAIUNSAE-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207847
3-[cyclopropyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 60845409
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
methyl 3-[(3,4-difluorophenyl)methyl-[(2R)-2-ethoxypropanoyl]amino]propanoate
CID 95339526
3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119207894
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208095
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189911
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid (CID 119208139) is 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid is CC(Oc1cccc(F)c1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid?
The InChIKey is YAKSSRJAIUNSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12(27-15-4-2-3-14(20)10-15)19(26)23(8-7-18(24)25)11-13-5-6-16(21)17(22)9-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.37, 8 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-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119208139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).