2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C23H33N5O10S2 — CID 138504034

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 138504034) has the molecular formula C23H33N5O10S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 138504034
• Molecular Formula: C23H33N5O10S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.17
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CCOC(=O)C1(COS(=O)(=O)N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)[C@@H]2C)CCCCC1
• InChI: InChI=1S/C23H33N5O10S2/c1-5-36-20(33)23(9-7-6-8-10-23)12-37-40(34,35)28-13(2)15(18(28)30)26-17(29)16(14-11-39-21(24)25-14)27-38-22(3,4)19(31)32/h11,13,15H,5-10,12H2,1-4H3,(H2,24,25)(H,26,29)(H,31,32)/b27-16+/t13-,15-/m0/s1
• InChIKey: SSAFBAORVYKZMD-FMDCFYHZSA-N
• XLogP: 0.80
• TPSA: 216.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 138504034) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CCOC(=O)C1(COS(=O)(=O)N2C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c3csc(N)n3)[C@@H]2C)CCCCC1.

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is SSAFBAORVYKZMD-FMDCFYHZSA-N. The full InChI is InChI=1S/C23H33N5O10S2/c1-5-36-20(33)23(9-7-6-8-10-23)12-37-40(34,35)28-13(2)15(18(28)30)26-17(29)16(14-11-39-21(24)25-14)27-38-22(3,4)19(31)32/h11,13,15H,5-10,12H2,1-4H3,(H2,24,25)(H,26,29)(H,31,32)/b27-16+/t13-,15-/m0/s1.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 603.68 g/mol, XLogP of 0.80, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-[(1-ethoxycarbonylcyclohexyl)methoxysulfonyl]-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 138504034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).