(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C22H25F3N8O9S2 — CID 164578799

About (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 164578799) has the molecular formula C22H25F3N8O9S2 and a molecular weight of 666.62 g/mol. Its IUPAC name is (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 164578799
• Molecular Formula: C22H25F3N8O9S2
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.11
• IUPAC Name: (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[C@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/CCN)cc2)C(=O)O)c2nc(N)sc2C(F)(F)F)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C22H25F3N8O9S2/c1-9-13(19(35)33(9)44(38,39)40)30-18(34)15(14-16(22(23,24)25)43-21(28)31-14)32-42-12(20(36)37)8-41-11-4-2-10(3-5-11)17(27)29-7-6-26/h2-5,9,12-13H,6-8,26H2,1H3,(H2,27,29)(H2,28,31)(H,30,34)(H,36,37)(H,38,39,40)/b32-15-/t9-,12-,13-/m0/s1
• InChIKey: BFVNVXYTUAXZFY-NKMZZXROSA-N
• XLogP: -0.82
• TPSA: 275.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 164578799) is (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is C[C@H]1[C@H](NC(=O)/C(=N\O[C@@H](COc2ccc(/C(N)=N/CCN)cc2)C(=O)O)c2nc(N)sc2C(F)(F)F)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is BFVNVXYTUAXZFY-NKMZZXROSA-N. The full InChI is InChI=1S/C22H25F3N8O9S2/c1-9-13(19(35)33(9)44(38,39)40)30-18(34)15(14-16(22(23,24)25)43-21(28)31-14)32-42-12(20(36)37)8-41-11-4-2-10(3-5-11)17(27)29-7-6-26/h2-5,9,12-13H,6-8,26H2,1H3,(H2,27,29)(H2,28,31)(H,30,34)(H,36,37)(H,38,39,40)/b32-15-/t9-,12-,13-/m0/s1.

What are the key properties of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 666.62 g/mol, XLogP of -0.82, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[1-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 164578799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).