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

C20H21F2NO5 — CID 119207894

IUPAC3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
SMILESCOCCOc1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2NO5/c1-27-9-10-28-16-4-2-3-15(12-16)20(26)23(8-7-19(24)25)13-14-5-6-17(21)18(22)11-14/h2-6,11-12H,7-10,13H2,1H3,(H,24,25)
InChIKeyVZHRASPIWPBLAR-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.11
Rot. Bonds10

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

3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid (PubChem CID 119207894) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
PubChem CID119207894
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
SMILESCOCCOc1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C20H21F2NO5/c1-27-9-10-28-16-4-2-3-15(12-16)20(26)23(8-7-19(24)25)13-14-5-6-17(21)18(22)11-14/h2-6,11-12H,7-10,13H2,1H3,(H,24,25)
InChIKeyVZHRASPIWPBLAR-UHFFFAOYSA-N
XLogP3.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119177030
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-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-(3-phenylmethoxypropanoyl)amino]propanoic acid
CID 119207861
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
N-(2-aminoethyl)-3-(2-methoxyethoxy)benzamide
CID 119381991
N-(3-aminopropyl)-N-benzyl-3-propoxybenzamide;hydrochloride
CID 120649308
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-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid (CID 119207894) is 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid is COCCOc1cccc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid?
The InChIKey is VZHRASPIWPBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-27-9-10-28-16-4-2-3-15(12-16)20(26)23(8-7-19(24)25)13-14-5-6-17(21)18(22)11-14/h2-6,11-12H,7-10,13H2,1H3,(H,24,25).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid has a molecular weight of 393.39 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119207894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).