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

C20H21F2NO4 — CID 119207861

IUPAC3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCOCc1ccccc1
InChIInChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)13-23(10-8-20(25)26)19(24)9-11-27-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,26)
InChIKeyRYYLNAGENUDEQO-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.38
Rot. Bonds10

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

3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid (PubChem CID 119207861) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
PubChem CID119207861
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCOCc1ccccc1
InChIInChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)13-23(10-8-20(25)26)19(24)9-11-27-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,26)
InChIKeyRYYLNAGENUDEQO-UHFFFAOYSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(2-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207847
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119207894
2-[2-phenylethyl(3-phenylmethoxypropanoyl)amino]acetic acid
CID 119347399
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-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
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,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid (CID 119207861) is 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)CCOCc1ccccc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid?
The InChIKey is RYYLNAGENUDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-17-7-6-16(12-18(17)22)13-23(10-8-20(25)26)19(24)9-11-27-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,26).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.38, 10 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-(3-phenylmethoxypropanoyl)amino]propanoic acid is sourced from PubChem (CID 119207861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).