3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid

C21H33NO13 — CID 166544567

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

3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid (PubChem CID 166544567) has the molecular formula C21H33NO13 and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid
• PubChem CID: 166544567
• Molecular Formula: C21H33NO13
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid
• SMILES: CC(=O)NC1C(OCCOCCOCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C21H33NO13/c1-12(23)22-18-20(34-15(4)26)19(33-14(3)25)16(11-32-13(2)24)35-21(18)31-10-9-30-8-7-29-6-5-17(27)28/h16,18-21H,5-11H2,1-4H3,(H,22,23)(H,27,28)/t16?,18?,19-,20?,21?/m0/s1
• InChIKey: BFECAIABTAWLPT-IOEFIQEOSA-N
• XLogP: -0.83
• TPSA: 182.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid (CID 166544567) is 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid.

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

The canonical SMILES for 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid is CC(=O)NC1C(OCCOCCOCCC(=O)O)OC(COC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.

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

The InChIKey is BFECAIABTAWLPT-IOEFIQEOSA-N. The full InChI is InChI=1S/C21H33NO13/c1-12(23)22-18-20(34-15(4)26)19(33-14(3)25)16(11-32-13(2)24)35-21(18)31-10-9-30-8-7-29-6-5-17(27)28/h16,18-21H,5-11H2,1-4H3,(H,22,23)(H,27,28)/t16?,18?,19-,20?,21?/m0/s1.

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

3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid has a molecular weight of 507.49 g/mol, XLogP of -0.83, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166544567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).