sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate

C16H21ClN4NaO11PS2 — CID 88628537

About sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate

sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (PubChem CID 88628537) has the molecular formula C16H21ClN4NaO11PS2 and a molecular weight of 598.91 g/mol. Its IUPAC name is sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• PubChem CID: 88628537
• Molecular Formula: C16H21ClN4NaO11PS2
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.00
• IUPAC Name: sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
• SMILES: CCOP(=O)(OCC)C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C(=O)OC)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C16H22ClN4O11PS2.Na/c1-4-31-33(26,32-5-2)12(8-7-34-16(18-8)19-9(22)6-17)13(23)20-10-11(15(25)30-3)21(14(10)24)35(27,28)29;/h7,10-12H,4-6H2,1-3H3,(H,20,23)(H,18,19,22)(H,27,28,29);/q;+1/p-1/t10-,11-,12?;/m1./s1
• InChIKey: PRNVLPAFVSAFBH-XNXIJHLMSA-M
• XLogP: -3.04
• TPSA: 210.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The IUPAC name of sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate (CID 88628537) is sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate is CCOP(=O)(OCC)C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C(=O)OC)c1csc(NC(=O)CCl)n1.[Na+].

What is the InChIKey of sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

The InChIKey is PRNVLPAFVSAFBH-XNXIJHLMSA-M. The full InChI is InChI=1S/C16H22ClN4O11PS2.Na/c1-4-31-33(26,32-5-2)12(8-7-34-16(18-8)19-9(22)6-17)13(23)20-10-11(15(25)30-3)21(14(10)24)35(27,28)29;/h7,10-12H,4-6H2,1-3H3,(H,20,23)(H,18,19,22)(H,27,28,29);/q;+1/p-1/t10-,11-,12?;/m1./s1.

What are the key properties of sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate?

sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate has a molecular weight of 598.91 g/mol, XLogP of -3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-diethoxyphosphorylacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88628537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).