2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C15H19N9O8S2 — CID 118393781

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 118393781) has the molecular formula C15H19N9O8S2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 118393781
• Molecular Formula: C15H19N9O8S2
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.08
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: Cc1nnn(C[C@H]2C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C15H19N9O8S2/c1-6-19-22-23(20-6)4-8-10(12(26)24(8)34(29,30)31)18-11(25)9(7-5-33-14(16)17-7)21-32-15(2,3)13(27)28/h5,8,10H,4H2,1-3H3,(H2,16,17)(H,18,25)(H,27,28)(H,29,30,31)/b21-9-/t8-,10?/m0/s1
• InChIKey: CNYMQHYAAYFMGN-RZEKUXDLSA-N
• XLogP: -2.20
• TPSA: 245.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 118393781) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is Cc1nnn(C[C@H]2C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is CNYMQHYAAYFMGN-RZEKUXDLSA-N. The full InChI is InChI=1S/C15H19N9O8S2/c1-6-19-22-23(20-6)4-8-10(12(26)24(8)34(29,30)31)18-11(25)9(7-5-33-14(16)17-7)21-32-15(2,3)13(27)28/h5,8,10H,4H2,1-3H3,(H2,16,17)(H,18,25)(H,27,28)(H,29,30,31)/b21-9-/t8-,10?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 517.51 g/mol, XLogP of -2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[(5-methyltetrazol-2-yl)methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 118393781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).