(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid

C28H27F3N7O4S+ — CID 143140197

About (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid

(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid (PubChem CID 143140197) has the molecular formula C28H27F3N7O4S+ and a molecular weight of 614.63 g/mol. Its IUPAC name is (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 143140197
• Molecular Formula: C28H27F3N7O4S+
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.18
• IUPAC Name: (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](COCc1ccccc1)C(=O)O)c1cc([NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)nc(-c2cccs2)n1
• InChI: InChI=1S/C28H26F3N7O4S/c29-28(30,31)22-8-9-32-27(35-22)38-12-10-37(11-13-38)23-15-19(33-24(36-23)21-7-4-14-43-21)25(39)34-20(26(40)41)17-42-16-18-5-2-1-3-6-18/h1-9,14-15,20H,10-13,16-17H2,(H,34,39)(H,40,41)/p+1/t20-/m0/s1
• InChIKey: VPCSOWCGQGVGQG-FQEVSTJZSA-O
• XLogP: 2.45
• TPSA: 134.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid (CID 143140197) is (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](COCc1ccccc1)C(=O)O)c1cc([NH+]2CCN(c3nccc(C(F)(F)F)n3)CC2)nc(-c2cccs2)n1.

What is the InChIKey of (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid?

The InChIKey is VPCSOWCGQGVGQG-FQEVSTJZSA-O. The full InChI is InChI=1S/C28H26F3N7O4S/c29-28(30,31)22-8-9-32-27(35-22)38-12-10-37(11-13-38)23-15-19(33-24(36-23)21-7-4-14-43-21)25(39)34-20(26(40)41)17-42-16-18-5-2-1-3-6-18/h1-9,14-15,20H,10-13,16-17H2,(H,34,39)(H,40,41)/p+1/t20-/m0/s1.

What are the key properties of (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid?

(2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid has a molecular weight of 614.63 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-phenylmethoxy-2-[[2-thiophen-2-yl-6-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-ium-1-yl]pyrimidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143140197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).