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

C18H25N9O10S2 — CID 118393380

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 118393380) has the molecular formula C18H25N9O10S2 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 118393380
• Molecular Formula: C18H25N9O10S2
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@H]1CN1CC(CN=C(N)N)OC1=O)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C18H25N9O10S2/c1-18(2,14(30)31)37-25-10(8-6-38-16(21)23-8)12(28)24-11-9(27(13(11)29)39(33,34)35)5-26-4-7(36-17(26)32)3-22-15(19)20/h6-7,9,11H,3-5H2,1-2H3,(H2,21,23)(H,24,28)(H,30,31)(H4,19,20,22)(H,33,34,35)/b25-10-/t7?,9-,11?/m0/s1
• InChIKey: YGRPKBZKAGIQSN-LALVAZAISA-N
• XLogP: -3.10
• TPSA: 295.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	-3.10
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 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 118393380) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)[C@H]1CN1CC(CN=C(N)N)OC1=O)c1csc(N)n1)C(=O)O.

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

The InChIKey is YGRPKBZKAGIQSN-LALVAZAISA-N. The full InChI is InChI=1S/C18H25N9O10S2/c1-18(2,14(30)31)37-25-10(8-6-38-16(21)23-8)12(28)24-11-9(27(13(11)29)39(33,34)35)5-26-4-7(36-17(26)32)3-22-15(19)20/h6-7,9,11H,3-5H2,1-2H3,(H2,21,23)(H,24,28)(H,30,31)(H4,19,20,22)(H,33,34,35)/b25-10-/t7?,9-,11?/m0/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S)-2-[[5-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 591.59 g/mol, XLogP of -3.10, 11 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(diaminomethylideneamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 118393380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).