3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

C17H21F2NO4 — CID 124703574

IUPAC3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C17H21F2NO4/c18-14-5-1-3-12(17(14)19)6-7-15(21)20(9-8-16(22)23)11-13-4-2-10-24-13/h1,3,5,13H,2,4,6-11H2,(H,22,23)/t13-/m1/s1
InChIKeyYSAIJRKLYAZDAW-CYBMUJFWSA-N
MW341.35 g/mol
LogP2.38
Rot. Bonds8

About 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid

3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 124703574) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID124703574
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@H]1CCCO1)C(=O)CCc1cccc(F)c1F
InChIInChI=1S/C17H21F2NO4/c18-14-5-1-3-12(17(14)19)6-7-15(21)20(9-8-16(22)23)11-13-4-2-10-24-13/h1,3,5,13H,2,4,6-11H2,(H,22,23)/t13-/m1/s1
InChIKeyYSAIJRKLYAZDAW-CYBMUJFWSA-N
XLogP2.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
1-(2,3-difluorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 114976783
3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid (CID 124703574) is 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is O=C(O)CCN(C[C@H]1CCCO1)C(=O)CCc1cccc(F)c1F.
What is the InChIKey of 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is YSAIJRKLYAZDAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F2NO4/c18-14-5-1-3-12(17(14)19)6-7-15(21)20(9-8-16(22)23)11-13-4-2-10-24-13/h1,3,5,13H,2,4,6-11H2,(H,22,23)/t13-/m1/s1.
What are the key properties of 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 341.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 124703574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).