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

C20H18F2N2O4 — CID 119212483

IUPAC3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESCC(Oc1cccc(C#N)c1)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F
InChIInChI=1S/C20H18F2N2O4/c1-13(28-16-6-2-4-14(10-16)11-23)20(27)24(9-8-18(25)26)12-15-5-3-7-17(21)19(15)22/h2-7,10,13H,8-9,12H2,1H3,(H,25,26)
InChIKeySPHKFZSQYHIUQU-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.11
Rot. Bonds8

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

3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 119212483) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
PubChem CID119212483
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESCC(Oc1cccc(C#N)c1)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F
InChIInChI=1S/C20H18F2N2O4/c1-13(28-16-6-2-4-14(10-16)11-23)20(27)24(9-8-18(25)26)12-15-5-3-7-17(21)19(15)22/h2-7,10,13H,8-9,12H2,1H3,(H,25,26)
InChIKeySPHKFZSQYHIUQU-UHFFFAOYSA-N
XLogP3.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
(2R)-2-(3-cyanophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7964286
(2S)-2-(3-cyanophenoxy)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)propanamide
CID 96999216
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
CID 167881605
2-(3-cyanophenoxy)-N-[[2-(difluoromethoxy)phenyl]methyl]propanamide
CID 86843627
3-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 43231297
(2S)-2-(3-cyanophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7964302
2-(3-cyanophenoxy)-N-(2-hydroxy-2-phenylpropyl)propanamide
CID 111334999
2-(3-cyanophenoxy)-N-(2-fluoro-4-methylphenyl)propanamide
CID 75800083
3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119212472

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid (CID 119212483) is 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid is CC(Oc1cccc(C#N)c1)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F.
What is the InChIKey of 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The InChIKey is SPHKFZSQYHIUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-13(28-16-6-2-4-14(10-16)11-23)20(27)24(9-8-18(25)26)12-15-5-3-7-17(21)19(15)22/h2-7,10,13H,8-9,12H2,1H3,(H,25,26).
What are the key properties of 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 388.37 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 119212483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).