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

C19H17F4NO3 — CID 119207846

IUPAC3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C19H17F4NO3/c20-14-3-5-15(21)13(10-14)2-6-18(25)24(8-7-19(26)27)11-12-1-4-16(22)17(23)9-12/h1,3-5,9-10H,2,6-8,11H2,(H,26,27)
InChIKeyPDSWGOAAGSYQCX-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.68
Rot. Bonds8

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

3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid (PubChem CID 119207846) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
PubChem CID119207846
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C19H17F4NO3/c20-14-3-5-15(21)13(10-14)2-6-18(25)24(8-7-19(26)27)11-12-1-4-16(22)17(23)9-12/h1,3-5,9-10H,2,6-8,11H2,(H,26,27)
InChIKeyPDSWGOAAGSYQCX-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119208001
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
CID 119171811
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-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[2-carboxyethyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325169

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid (CID 119207846) is 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCc1cc(F)ccc1F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid?
The InChIKey is PDSWGOAAGSYQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO3/c20-14-3-5-15(21)13(10-14)2-6-18(25)24(8-7-19(26)27)11-12-1-4-16(22)17(23)9-12/h1,3-5,9-10H,2,6-8,11H2,(H,26,27).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid has a molecular weight of 383.34 g/mol, XLogP of 3.68, 8 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-(2,5-difluorophenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).