sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate

C21H25N2NaO9 — CID 162406268

About sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate

sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate (PubChem CID 162406268) has the molecular formula C21H25N2NaO9 and a molecular weight of 472.43 g/mol. Its IUPAC name is sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
• PubChem CID: 162406268
• Molecular Formula: C21H25N2NaO9
• Molecular Weight: 472.43 g/mol
• Exact Mass: 472.15
• IUPAC Name: sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate
• SMILES: C#CCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O1.[Na+]
• InChI: InChI=1S/C21H26N2O9.Na/c1-3-9-31-21(20(29)30)10-14(25)16(23-12(2)24)18(32-21)17(27)15(26)11-22-19(28)13-7-5-4-6-8-13;/h1,4-8,14-18,25-27H,9-11H2,2H3,(H,22,28)(H,23,24)(H,29,30);/q;+1/p-1/t14-,15+,16+,17+,18?,21+;/m0./s1
• InChIKey: LWNJRXRZMTTYCJ-NPWHAWSISA-M
• XLogP: -6.11
• TPSA: 177.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.43
LogP ≤ 5	-6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?

The IUPAC name of sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate (CID 162406268) is sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate.

What is the SMILES notation for sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?

The canonical SMILES for sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate is C#CCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O1.[Na+].

What is the InChIKey of sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?

The InChIKey is LWNJRXRZMTTYCJ-NPWHAWSISA-M. The full InChI is InChI=1S/C21H26N2O9.Na/c1-3-9-31-21(20(29)30)10-14(25)16(23-12(2)24)18(32-21)17(27)15(26)11-22-19(28)13-7-5-4-6-8-13;/h1,4-8,14-18,25-27H,9-11H2,2H3,(H,22,28)(H,23,24)(H,29,30);/q;+1/p-1/t14-,15+,16+,17+,18?,21+;/m0./s1.

What are the key properties of sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate?

sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate has a molecular weight of 472.43 g/mol, XLogP of -6.11, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylate is sourced from PubChem (CID 162406268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).