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

C22H24N6O12S2 — CID 88628798

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

(2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628798) has the molecular formula C22H24N6O12S2 and a molecular weight of 628.60 g/mol. Its IUPAC name is (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628798
• Molecular Formula: C22H24N6O12S2
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.09
• IUPAC Name: (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(=O)OC[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C22H24N6O12S2/c1-11(29)38-9-15-17(19(31)27(15)42(35,36)37)25-18(30)16(14-10-41-21(23)24-14)26-40-22(2,3)20(32)39-8-12-4-6-13(7-5-12)28(33)34/h4-7,10,15,17H,8-9H2,1-3H3,(H2,23,24)(H,25,30)(H,35,36,37)/t15-,17+/m0/s1
• InChIKey: SKMUYFQPNXJBOS-DOTOQJQBSA-N
• XLogP: -0.06
• TPSA: 260.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 88628798) is (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CC(=O)OC[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is SKMUYFQPNXJBOS-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24N6O12S2/c1-11(29)38-9-15-17(19(31)27(15)42(35,36)37)25-18(30)16(14-10-41-21(23)24-14)26-40-22(2,3)20(32)39-8-12-4-6-13(7-5-12)28(33)34/h4-7,10,15,17H,8-9H2,1-3H3,(H2,23,24)(H,25,30)(H,35,36,37)/t15-,17+/m0/s1.

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

(2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 628.60 g/mol, XLogP of -0.06, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(acetyloxymethyl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).