(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid

C25H32N6O10S2 — CID 172939275

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid (PubChem CID 172939275) has the molecular formula C25H32N6O10S2 and a molecular weight of 640.70 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid
• PubChem CID: 172939275
• Molecular Formula: C25H32N6O10S2
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.16
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid
• SMILES: CCCC/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C25H32N6O10S2/c1-4-5-10-28-21(26)14-6-8-15(9-7-14)39-12-19(23(34)35)40-30-20(17-13-42-24(27)29-17)18(32)11-16-22(33)31(25(16,2)3)41-43(36,37)38/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H2,26,28)(H2,27,29)(H,34,35)(H,36,37,38)/b30-20-/t16-,19+/m1/s1
• InChIKey: TYNFHJXFEQXUGB-RMLCOJSRSA-N
• XLogP: 1.41
• TPSA: 246.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid (CID 172939275) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid is CCCC/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid?

The InChIKey is TYNFHJXFEQXUGB-RMLCOJSRSA-N. The full InChI is InChI=1S/C25H32N6O10S2/c1-4-5-10-28-21(26)14-6-8-15(9-7-14)39-12-19(23(34)35)40-30-20(17-13-42-24(27)29-17)18(32)11-16-22(33)31(25(16,2)3)41-43(36,37)38/h6-9,13,16,19H,4-5,10-12H2,1-3H3,(H2,26,28)(H2,27,29)(H,34,35)(H,36,37,38)/b30-20-/t16-,19+/m1/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid has a molecular weight of 640.70 g/mol, XLogP of 1.41, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-3-[4-(N'-butylcarbamimidoyl)phenoxy]propanoic acid is sourced from PubChem (CID 172939275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).