benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate

C28H36N2O9 — CID 98045869

About benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate

benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate (PubChem CID 98045869) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
• PubChem CID: 98045869
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
• SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H36N2O9/c1-17(27(35)36-15-20-10-6-4-7-11-20)29-26(34)18(2)38-25-23(30-19(3)32)28(39-22(14-31)24(25)33)37-16-21-12-8-5-9-13-21/h4-13,17-18,22-25,28,31,33H,14-16H2,1-3H3,(H,29,34)(H,30,32)/t17-,18-,22-,23+,24-,25-,28-/m1/s1
• InChIKey: KDUDIYKRUGLQTJ-HKBJOYQTSA-N
• XLogP: 0.81
• TPSA: 152.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate?

The IUPAC name of benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate (CID 98045869) is benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate.

What is the SMILES notation for benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate?

The canonical SMILES for benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate is CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate?

The InChIKey is KDUDIYKRUGLQTJ-HKBJOYQTSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-17(27(35)36-15-20-10-6-4-7-11-20)29-26(34)18(2)38-25-23(30-19(3)32)28(39-22(14-31)24(25)33)37-16-21-12-8-5-9-13-21/h4-13,17-18,22-25,28,31,33H,14-16H2,1-3H3,(H,29,34)(H,30,32)/t17-,18-,22-,23+,24-,25-,28-/m1/s1.

What are the key properties of benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate?

benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate has a molecular weight of 544.60 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate is sourced from PubChem (CID 98045869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).