(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

C14H16N8O8S2 — CID 118380146

About (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (PubChem CID 118380146) has the molecular formula C14H16N8O8S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• PubChem CID: 118380146
• Molecular Formula: C14H16N8O8S2
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.05
• IUPAC Name: (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• SMILES: C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C14H16N8O8S2/c1-6(13(25)26)30-20-9(7-3-31-14(15)18-7)11(23)19-10-8(2-21-5-16-4-17-21)22(12(10)24)32(27,28)29/h3-6,8,10H,2H2,1H3,(H2,15,18)(H,19,23)(H,25,26)(H,27,28,29)/b20-9-/t6-,8-,10+/m1/s1
• InChIKey: PWSBDPIAWYIDCX-WYXQHCIPSA-N
• XLogP: -2.29
• TPSA: 232.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The IUPAC name of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (CID 118380146) is (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is C[C@@H](O/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(N)n1)C(=O)O.

What is the InChIKey of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The InChIKey is PWSBDPIAWYIDCX-WYXQHCIPSA-N. The full InChI is InChI=1S/C14H16N8O8S2/c1-6(13(25)26)30-20-9(7-3-31-14(15)18-7)11(23)19-10-8(2-21-5-16-4-17-21)22(12(10)24)32(27,28)29/h3-6,8,10H,2H2,1H3,(H2,15,18)(H,19,23)(H,25,26)(H,27,28,29)/b20-9-/t6-,8-,10+/m1/s1.

What are the key properties of (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

(2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid has a molecular weight of 488.46 g/mol, XLogP of -2.29, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 118380146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).