3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid

C18H23F2NO4 — CID 124689274

About 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid

3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid (PubChem CID 124689274) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
• PubChem CID: 124689274
• Molecular Formula: C18H23F2NO4
• Molecular Weight: 355.38 g/mol
• Exact Mass: 355.16
• IUPAC Name: 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
• SMILES: C[C@@H]1CC[C@H](CCC(=O)N(CCC(=O)O)Cc2cccc(F)c2F)O1
• InChI: InChI=1S/C18H23F2NO4/c1-12-5-6-14(25-12)7-8-16(22)21(10-9-17(23)24)11-13-3-2-4-15(19)18(13)20/h2-4,12,14H,5-11H2,1H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: XGHFWJZNEFUCIZ-TZMCWYRMSA-N
• XLogP: 3.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.38
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid (CID 124689274) is 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid is C[C@@H]1CC[C@H](CCC(=O)N(CCC(=O)O)Cc2cccc(F)c2F)O1.

What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid?

The InChIKey is XGHFWJZNEFUCIZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-12-5-6-14(25-12)7-8-16(22)21(10-9-17(23)24)11-13-3-2-4-15(19)18(13)20/h2-4,12,14H,5-11H2,1H3,(H,23,24)/t12-,14-/m1/s1.

What are the key properties of 3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid?

3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid has a molecular weight of 355.38 g/mol, XLogP of 3.12, 8 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-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 124689274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).