(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C26H21F5N2O5 — CID 118656558

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 118656558) has the molecular formula C26H21F5N2O5 and a molecular weight of 536.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 118656558
• Molecular Formula: C26H21F5N2O5
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.14
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H21F5N2O5/c27-20-16(21(28)23(30)24(31)22(20)29)12-19(35)32-17(10-14-6-8-15(34)9-7-14)25(36)33-18(26(37)38)11-13-4-2-1-3-5-13/h1-9,17-18,34H,10-12H2,(H,32,35)(H,33,36)(H,37,38)/t17-,18-/m0/s1
• InChIKey: ZPXHSYZXEIGVNZ-ROUUACIJSA-N
• XLogP: 3.17
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 118656558) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid is O=C(Cc1c(F)c(F)c(F)c(F)c1F)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZPXHSYZXEIGVNZ-ROUUACIJSA-N. The full InChI is InChI=1S/C26H21F5N2O5/c27-20-16(21(28)23(30)24(31)22(20)29)12-19(35)32-17(10-14-6-8-15(34)9-7-14)25(36)33-18(26(37)38)11-13-4-2-1-3-5-13/h1-9,17-18,34H,10-12H2,(H,32,35)(H,33,36)(H,37,38)/t17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 536.45 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 118656558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).