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

C20H21F2NO4 — CID 119207847

IUPAC3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
SMILESCC(OCc1ccccc1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO4/c1-14(27-13-15-5-3-2-4-6-15)20(26)23(10-9-19(24)25)12-16-7-8-17(21)18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyBFJNZWPHODZLTM-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.37
Rot. Bonds9

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

3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid (PubChem CID 119207847) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
PubChem CID119207847
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
SMILESCC(OCc1ccccc1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H21F2NO4/c1-14(27-13-15-5-3-2-4-6-15)20(26)23(10-9-19(24)25)12-16-7-8-17(21)18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyBFJNZWPHODZLTM-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
methyl 3-[(3,4-difluorophenyl)methyl-[(2R)-2-ethoxypropanoyl]amino]propanoate
CID 95339526
3-[2-phenylmethoxypropanoyl(propan-2-yl)amino]propanoic acid
CID 60830240
3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208095
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
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-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid (CID 119207847) is 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid is CC(OCc1ccccc1)C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid?
The InChIKey is BFJNZWPHODZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-14(27-13-15-5-3-2-4-6-15)20(26)23(10-9-19(24)25)12-16-7-8-17(21)18(22)11-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.37, 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-(2-phenylmethoxypropanoyl)amino]propanoic acid is sourced from PubChem (CID 119207847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).