(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid

C31H32F3N3O4 — CID 58869882

About (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid

(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid (PubChem CID 58869882) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
• PubChem CID: 58869882
• Molecular Formula: C31H32F3N3O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid
• SMILES: Cc1cccc(C(=O)Nc2ccc(N3CCC(CC(=O)N[C@@H](C)C(=O)O)CC3)cc2)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H32F3N3O4/c1-19-4-3-5-26(28(19)22-6-8-23(9-7-22)31(32,33)34)29(39)36-24-10-12-25(13-11-24)37-16-14-21(15-17-37)18-27(38)35-20(2)30(40)41/h3-13,20-21H,14-18H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t20-/m0/s1
• InChIKey: ZNXXDYZDKWCWSE-FQEVSTJZSA-N
• XLogP: 6.13
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid (CID 58869882) is (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid is Cc1cccc(C(=O)Nc2ccc(N3CCC(CC(=O)N[C@@H](C)C(=O)O)CC3)cc2)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid?

The InChIKey is ZNXXDYZDKWCWSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-19-4-3-5-26(28(19)22-6-8-23(9-7-22)31(32,33)34)29(39)36-24-10-12-25(13-11-24)37-16-14-21(15-17-37)18-27(38)35-20(2)30(40)41/h3-13,20-21H,14-18H2,1-2H3,(H,35,38)(H,36,39)(H,40,41)/t20-/m0/s1.

What are the key properties of (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid?

(2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid has a molecular weight of 567.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 58869882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).