1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

C19H23N9O9S2 — CID 172923061

About 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172923061) has the molecular formula C19H23N9O9S2 and a molecular weight of 585.58 g/mol. Its IUPAC name is 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172923061
• Molecular Formula: C19H23N9O9S2
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.11
• IUPAC Name: 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCC(=O)NCc1cnn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C19H23N9O9S2/c20-4-14(30)22-5-9-6-23-27(25-9)7-12-10(16(31)28(12)39(34,35)36)3-13(29)15(11-8-38-18(21)24-11)26-37-19(1-2-19)17(32)33/h6,8,10,12H,1-5,7,20H2,(H2,21,24)(H,22,30)(H,32,33)(H,34,35,36)/b26-15-/t10-,12+/m0/s1
• InChIKey: ZOPUBIVJRGQURN-GAXBSNPYSA-N
• XLogP: -2.48
• TPSA: 275.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172923061) is 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is NCC(=O)NCc1cnn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is ZOPUBIVJRGQURN-GAXBSNPYSA-N. The full InChI is InChI=1S/C19H23N9O9S2/c20-4-14(30)22-5-9-6-23-27(25-9)7-12-10(16(31)28(12)39(34,35)36)3-13(29)15(11-8-38-18(21)24-11)26-37-19(1-2-19)17(32)33/h6,8,10,12H,1-5,7,20H2,(H2,21,24)(H,22,30)(H,32,33)(H,34,35,36)/b26-15-/t10-,12+/m0/s1.

What are the key properties of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 585.58 g/mol, XLogP of -2.48, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172923061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).