(2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid

C23H18F5N3O7 — CID 144960939

About (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid

(2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid (PubChem CID 144960939) has the molecular formula C23H18F5N3O7 and a molecular weight of 543.40 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid
• PubChem CID: 144960939
• Molecular Formula: C23H18F5N3O7
• Molecular Weight: 543.40 g/mol
• Exact Mass: 543.11
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@]1(C(=O)COc2c(F)c(F)cc(F)c2F)CC1C(=O)O
• InChI: InChI=1S/C23H18F5N3O7/c1-9(29-20(34)21(35)30-14-5-3-2-4-11(14)24)19(33)31-23(7-10(23)22(36)37)15(32)8-38-18-16(27)12(25)6-13(26)17(18)28/h2-6,9-10H,7-8H2,1H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)/t9-,10?,23+/m0/s1
• InChIKey: SUJYEFDGYSOTNX-HOLAUKSPSA-N
• XLogP: 1.43
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid (CID 144960939) is (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1F)C(=O)N[C@]1(C(=O)COc2c(F)c(F)cc(F)c2F)CC1C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

The InChIKey is SUJYEFDGYSOTNX-HOLAUKSPSA-N. The full InChI is InChI=1S/C23H18F5N3O7/c1-9(29-20(34)21(35)30-14-5-3-2-4-11(14)24)19(33)31-23(7-10(23)22(36)37)15(32)8-38-18-16(27)12(25)6-13(26)17(18)28/h2-6,9-10H,7-8H2,1H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)/t9-,10?,23+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid?

(2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid has a molecular weight of 543.40 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-(2-fluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-2-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144960939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).