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

C16H19F2NO4 — CID 119212482

IUPAC3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1CCOCC1
InChIInChI=1S/C16H19F2NO4/c17-13-3-1-2-12(15(13)18)10-19(7-4-14(20)21)16(22)11-5-8-23-9-6-11/h1-3,11H,4-10H2,(H,20,21)
InChIKeyWZIXHZADIJDPSE-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.19
Rot. Bonds6

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

3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid (PubChem CID 119212482) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
PubChem CID119212482
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1CCOCC1
InChIInChI=1S/C16H19F2NO4/c17-13-3-1-2-12(15(13)18)10-19(7-4-14(20)21)16(22)11-5-8-23-9-6-11/h1-3,11H,4-10H2,(H,20,21)
InChIKeyWZIXHZADIJDPSE-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704329
3-[(2,3-difluorophenyl)methyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]propanoic acid
CID 125151849
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274
3-[(2,3-difluorophenyl)methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119212465
N-(3-aminopropyl)-N-benzyloxane-4-carboxamide
CID 107366082
3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119212472
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[cyclopropanecarbonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82323935
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 75400944

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid (CID 119212482) is 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1F)C(=O)C1CCOCC1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid?
The InChIKey is WZIXHZADIJDPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-13-3-1-2-12(15(13)18)10-19(7-4-14(20)21)16(22)11-5-8-23-9-6-11/h1-3,11H,4-10H2,(H,20,21).
What are the key properties of 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid?
3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid has a molecular weight of 327.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119212482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).