3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

C27H28F3N3O4 — CID 135263729

About 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 135263729) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 135263729
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cn1
• InChI: InChI=1S/C27H28F3N3O4/c1-17(2)23(33-24-12-7-20(15-32-24)26(36)31-14-13-25(34)35)16-37-22-10-5-19(6-11-22)18-3-8-21(9-4-18)27(28,29)30/h3-12,15,17,23H,13-14,16H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/t23-/m1/s1
• InChIKey: YHTBJYAQUKANMQ-HSZRJFAPSA-N
• XLogP: 5.49
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid (CID 135263729) is 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is CC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Nc1ccc(C(=O)NCCC(=O)O)cn1.

What is the InChIKey of 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is YHTBJYAQUKANMQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-17(2)23(33-24-12-7-20(15-32-24)26(36)31-14-13-25(34)35)16-37-22-10-5-19(6-11-22)18-3-8-21(9-4-18)27(28,29)30/h3-12,15,17,23H,13-14,16H2,1-2H3,(H,31,36)(H,32,33)(H,34,35)/t23-/m1/s1.

What are the key properties of 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 515.53 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(2S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]butan-2-yl]amino]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 135263729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).