3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid

C17H31NO11 — CID 99719003

About 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 99719003) has the molecular formula C17H31NO11 and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 99719003
• Molecular Formula: C17H31NO11
• Molecular Weight: 425.43 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OCCOCCOCCOCCC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H31NO11/c1-11(20)18-14-16(24)15(23)12(10-19)29-17(14)28-9-8-27-7-6-26-5-4-25-3-2-13(21)22/h12,14-17,19,23-24H,2-10H2,1H3,(H,18,20)(H,21,22)/t12-,14-,15+,16-,17+/m1/s1
• InChIKey: NNTIOJRWZLATDQ-CMZRPVNOSA-N
• XLogP: -2.53
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.43
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid (CID 99719003) is 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)N[C@H]1[C@@H](OCCOCCOCCOCCC(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is NNTIOJRWZLATDQ-CMZRPVNOSA-N. The full InChI is InChI=1S/C17H31NO11/c1-11(20)18-14-16(24)15(23)12(10-19)29-17(14)28-9-8-27-7-6-26-5-4-25-3-2-13(21)22/h12,14-17,19,23-24H,2-10H2,1H3,(H,18,20)(H,21,22)/t12-,14-,15+,16-,17+/m1/s1.

What are the key properties of 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 425.43 g/mol, XLogP of -2.53, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 99719003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).