sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

C20H26N3NaO10 — CID 122185466

About sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (PubChem CID 122185466) has the molecular formula C20H26N3NaO10 and a molecular weight of 491.43 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
• PubChem CID: 122185466
• Molecular Formula: C20H26N3NaO10
• Molecular Weight: 491.43 g/mol
• Exact Mass: 491.15
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
• SMILES: CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)Nc2ccccc2)O1.[Na+]
• InChI: InChI=1S/C20H27N3O10.Na/c1-10(24)22-14-12(25)8-20(32-2,19(30)31)33-16(14)15(27)13(26)9-21-17(28)18(29)23-11-6-4-3-5-7-11;/h3-7,12-16,25-27H,8-9H2,1-2H3,(H,21,28)(H,22,24)(H,23,29)(H,30,31);/q;+1/p-1/t12-,13+,14+,15+,16+,20+;/m0./s1
• InChIKey: UHMCAKXMNBRBCD-BEJWLENUSA-M
• XLogP: -6.79
• TPSA: 206.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (CID 122185466) is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)Nc2ccccc2)O1.[Na+].

What is the InChIKey of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?

The InChIKey is UHMCAKXMNBRBCD-BEJWLENUSA-M. The full InChI is InChI=1S/C20H27N3O10.Na/c1-10(24)22-14-12(25)8-20(32-2,19(30)31)33-16(14)15(27)13(26)9-21-17(28)18(29)23-11-6-4-3-5-7-11;/h3-7,12-16,25-27H,8-9H2,1-2H3,(H,21,28)(H,22,24)(H,23,29)(H,30,31);/q;+1/p-1/t12-,13+,14+,15+,16+,20+;/m0./s1.

What are the key properties of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate has a molecular weight of 491.43 g/mol, XLogP of -6.79, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 122185466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).