(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C26H18F6N2O7 — CID 126374706

About (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126374706) has the molecular formula C26H18F6N2O7 and a molecular weight of 584.43 g/mol. Its IUPAC name is (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126374706
• Molecular Formula: C26H18F6N2O7
• Molecular Weight: 584.43 g/mol
• Exact Mass: 584.10
• IUPAC Name: (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• SMILES: O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H18F6N2O7/c27-25(28,29)16-7-3-5-14(11-16)23(38)40-19(21(35)34-13-18-9-1-2-10-33-18)20(22(36)37)41-24(39)15-6-4-8-17(12-15)26(30,31)32/h1-12,19-20H,13H2,(H,34,35)(H,36,37)/t19-,20+/m1/s1
• InChIKey: KKGORSUFLKCCPG-UXHICEINSA-N
• XLogP: 4.27
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The IUPAC name of (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126374706) is (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The canonical SMILES for (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The InChIKey is KKGORSUFLKCCPG-UXHICEINSA-N. The full InChI is InChI=1S/C26H18F6N2O7/c27-25(28,29)16-7-3-5-14(11-16)23(38)40-19(21(35)34-13-18-9-1-2-10-33-18)20(22(36)37)41-24(39)15-6-4-8-17(12-15)26(30,31)32/h1-12,19-20H,13H2,(H,34,35)(H,36,37)/t19-,20+/m1/s1.

What are the key properties of (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 584.43 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).