(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid

C22H27F3N6O9S — CID 70191314

About (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70191314) has the molecular formula C22H27F3N6O9S and a molecular weight of 608.55 g/mol. Its IUPAC name is (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 70191314
• Molecular Formula: C22H27F3N6O9S
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.15
• IUPAC Name: (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2C[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3c(C)noc3C)C(=O)O)ON2)cc1
• InChI: InChI=1S/C20H26N6O7S.C2HF3O2/c1-10-18(11(2)32-24-10)34(30,31)26-16(20(28)29)9-23-17(27)8-14-7-15(25-33-14)12-3-5-13(6-4-12)19(21)22;3-2(4,5)1(6)7/h3-6,14-16,25-26H,7-9H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29);(H,6,7)/t14-,15?,16+;/m1./s1
• InChIKey: PCKBDZDIMXPQOG-ZXWVXOCDSA-N
• XLogP: 0.48
• TPSA: 247.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70191314) is (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C2C[C@H](CC(=O)NC[C@H](NS(=O)(=O)c3c(C)noc3C)C(=O)O)ON2)cc1.

What is the InChIKey of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PCKBDZDIMXPQOG-ZXWVXOCDSA-N. The full InChI is InChI=1S/C20H26N6O7S.C2HF3O2/c1-10-18(11(2)32-24-10)34(30,31)26-16(20(28)29)9-23-17(27)8-14-7-15(25-33-14)12-3-5-13(6-4-12)19(21)22;3-2(4,5)1(6)7/h3-6,14-16,25-26H,7-9H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29);(H,6,7)/t14-,15?,16+;/m1./s1.

What are the key properties of (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?

(2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.55 g/mol, XLogP of 0.48, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70191314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).