(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

C21H21F4N3O8S — CID 74983039

About (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 74983039) has the molecular formula C21H21F4N3O8S and a molecular weight of 551.47 g/mol. Its IUPAC name is (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 74983039
• Molecular Formula: C21H21F4N3O8S
• Molecular Weight: 551.47 g/mol
• Exact Mass: 551.10
• IUPAC Name: (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CO)C(=O)O)s2)c(F)c1
• InChI: InChI=1S/C19H20FN3O6S.C2HF3O2/c1-9(17(25)23-13(8-24)18(26)27)6-11-3-5-15(30-11)19(28)29-14-4-2-10(16(21)22)7-12(14)20;3-2(4,5)1(6)7/h2-5,7,9,13,24H,6,8H2,1H3,(H3,21,22)(H,23,25)(H,26,27);(H,6,7)/t9?,13-;/m0./s1
• InChIKey: KKXDNWGYKKNLEZ-LGYSWELRSA-N
• XLogP: 1.76
• TPSA: 200.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.47
LogP ≤ 5	1.76
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-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid (CID 74983039) is (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)C(=O)N[C@@H](CO)C(=O)O)s2)c(F)c1.

What is the InChIKey of (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KKXDNWGYKKNLEZ-LGYSWELRSA-N. The full InChI is InChI=1S/C19H20FN3O6S.C2HF3O2/c1-9(17(25)23-13(8-24)18(26)27)6-11-3-5-15(30-11)19(28)29-14-4-2-10(16(21)22)7-12(14)20;3-2(4,5)1(6)7/h2-5,7,9,13,24H,6,8H2,1H3,(H3,21,22)(H,23,25)(H,26,27);(H,6,7)/t9?,13-;/m0./s1.

What are the key properties of (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 551.47 g/mol, XLogP of 1.76, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74983039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).