(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

C22H21F4N3O9S — CID 74983064

About (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 74983064) has the molecular formula C22H21F4N3O9S and a molecular weight of 579.48 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 74983064
• Molecular Formula: C22H21F4N3O9S
• Molecular Weight: 579.48 g/mol
• Exact Mass: 579.09
• IUPAC Name: (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2csc(CC(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1
• InChI: InChI=1S/C20H20FN3O7S.C2HF3O2/c1-9(18(27)24-14(19(28)29)7-16(25)26)4-12-5-11(8-32-12)20(30)31-15-3-2-10(17(22)23)6-13(15)21;3-2(4,5)1(6)7/h2-3,5-6,8-9,14H,4,7H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29);(H,6,7)/t9?,14-;/m0./s1
• InChIKey: WWQGGYLDIJLCLH-PUVHTRCLSA-N
• XLogP: 2.25
• TPSA: 217.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (CID 74983064) is (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2csc(CC(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)c2)c(F)c1.

What is the InChIKey of (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WWQGGYLDIJLCLH-PUVHTRCLSA-N. The full InChI is InChI=1S/C20H20FN3O7S.C2HF3O2/c1-9(18(27)24-14(19(28)29)7-16(25)26)4-12-5-11(8-32-12)20(30)31-15-3-2-10(17(22)23)6-13(15)21;3-2(4,5)1(6)7/h2-3,5-6,8-9,14H,4,7H2,1H3,(H3,22,23)(H,24,27)(H,25,26)(H,28,29);(H,6,7)/t9?,14-;/m0./s1.

What are the key properties of (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 579.48 g/mol, XLogP of 2.25, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74983064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).