(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid

C21H21N7O10S2 — CID 88628898

About (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid

(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628898) has the molecular formula C21H21N7O10S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628898
• Molecular Formula: C21H21N7O10S2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.08
• IUPAC Name: (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC#N)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H21N7O10S2/c1-21(2,19(31)37-9-11-3-5-12(6-4-11)28(32)33)38-26-15(13-10-39-20(23)24-13)17(29)25-16-14(7-8-22)27(18(16)30)40(34,35)36/h3-6,10,14,16H,7,9H2,1-2H3,(H2,23,24)(H,25,29)(H,34,35,36)/b26-15-/t14-,16+/m0/s1
• InChIKey: CYBWVJRWJNELGQ-SDLZYRCGSA-N
• XLogP: 0.29
• TPSA: 257.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid (CID 88628898) is (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid is CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CC#N)c1csc(N)n1)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is CYBWVJRWJNELGQ-SDLZYRCGSA-N. The full InChI is InChI=1S/C21H21N7O10S2/c1-21(2,19(31)37-9-11-3-5-12(6-4-11)28(32)33)38-26-15(13-10-39-20(23)24-13)17(29)25-16-14(7-8-22)27(18(16)30)40(34,35)36/h3-6,10,14,16H,7,9H2,1-2H3,(H2,23,24)(H,25,29)(H,34,35,36)/b26-15-/t14-,16+/m0/s1.

What are the key properties of (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid?

(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 595.57 g/mol, XLogP of 0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-(cyanomethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).