[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium

C21H21F3N3O4+ — CID 164775569

About [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium

[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium (PubChem CID 164775569) has the molecular formula C21H21F3N3O4+ and a molecular weight of 435.41 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium
• PubChem CID: 164775569
• Molecular Formula: C21H21F3N3O4+
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.15
• IUPAC Name: [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium
• SMILES: [NH3+][C@@H](Cc1c(C(F)(F)[18F])[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H20F3N3O4/c22-21(23,24)18-14(13-3-1-2-4-16(13)26-18)10-15(25)19(29)27-17(20(30)31)9-11-5-7-12(28)8-6-11/h1-8,15,17,26,28H,9-10,25H2,(H,27,29)(H,30,31)/p+1/t15-,17-/m0/s1/i22-1
• InChIKey: VYNITIXCMWLYSS-OXXWHYHQSA-O
• XLogP: 1.86
• TPSA: 130.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium (CID 164775569) is [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium is [NH3+][C@@H](Cc1c(C(F)(F)[18F])[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium?

The InChIKey is VYNITIXCMWLYSS-OXXWHYHQSA-O. The full InChI is InChI=1S/C21H20F3N3O4/c22-21(23,24)18-14(13-3-1-2-4-16(13)26-18)10-15(25)19(29)27-17(20(30)31)9-11-5-7-12(28)8-6-11/h1-8,15,17,26,28H,9-10,25H2,(H,27,29)(H,30,31)/p+1/t15-,17-/m0/s1/i22-1.

What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium?

[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium has a molecular weight of 435.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-[2-(trifluoromethyl)-1H-indol-3-yl]propan-2-yl]azanium is sourced from PubChem (CID 164775569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).