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

C25H29N2NaO9 — CID 52946142

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

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate (PubChem CID 52946142) has the molecular formula C25H29N2NaO9 and a molecular weight of 524.50 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 52946142
• Molecular Formula: C25H29N2NaO9
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.18
• IUPAC Name: sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
• InChI: InChI=1S/C25H30N2O9.Na/c1-15(28)27-20-18(29)12-25(24(33)34,35-14-16-8-4-2-5-9-16)36-22(20)21(31)19(30)13-26-23(32)17-10-6-3-7-11-17;/h2-11,18-22,29-31H,12-14H2,1H3,(H,26,32)(H,27,28)(H,33,34);/q;+1/p-1/t18-,19+,20+,21+,22+,25+;/m0./s1
• InChIKey: UHPLCWNTEGJVQC-FAFAGVOSSA-M
• XLogP: -4.54
• TPSA: 177.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate (CID 52946142) is sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate.

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

The canonical SMILES for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+].

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

The InChIKey is UHPLCWNTEGJVQC-FAFAGVOSSA-M. The full InChI is InChI=1S/C25H30N2O9.Na/c1-15(28)27-20-18(29)12-25(24(33)34,35-14-16-8-4-2-5-9-16)36-22(20)21(31)19(30)13-26-23(32)17-10-6-3-7-11-17;/h2-11,18-22,29-31H,12-14H2,1H3,(H,26,32)(H,27,28)(H,33,34);/q;+1/p-1/t18-,19+,20+,21+,22+,25+;/m0./s1.

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

sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate has a molecular weight of 524.50 g/mol, XLogP of -4.54, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 52946142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).