(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate

C23H19F6N3O4 — CID 146451593

About (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate (PubChem CID 146451593) has the molecular formula C23H19F6N3O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate
• PubChem CID: 146451593
• Molecular Formula: C23H19F6N3O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 515.13
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate
• SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2cccc(C(F)(F)F)c12)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C23H19F6N3O4/c24-22(25,26)14-7-4-8-16-18(14)13(11-31-16)10-17(20(34)36-21(35)23(27,28)29)32-19(33)15(30)9-12-5-2-1-3-6-12/h1-8,11,15,17,31H,9-10,30H2,(H,32,33)/t15-,17-/m0/s1
• InChIKey: KXSYNFNTLIPIPT-RDJZCZTQSA-N
• XLogP: 3.42
• TPSA: 114.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate (CID 146451593) is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2cccc(C(F)(F)F)c12)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate?

The InChIKey is KXSYNFNTLIPIPT-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H19F6N3O4/c24-22(25,26)14-7-4-8-16-18(14)13(11-31-16)10-17(20(34)36-21(35)23(27,28)29)32-19(33)15(30)9-12-5-2-1-3-6-12/h1-8,11,15,17,31H,9-10,30H2,(H,32,33)/t15-,17-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate has a molecular weight of 515.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoate is sourced from PubChem (CID 146451593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).