2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C31H40N2O12 — CID 10604065

About 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 10604065) has the molecular formula C31H40N2O12 and a molecular weight of 632.66 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 10604065
• Molecular Formula: C31H40N2O12
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.26
• IUPAC Name: 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: COCCOCCOC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H40N2O12/c1-18(35)32-26-28(37)27(36)25(15-34)45-30(26)43-17-24(29(38)42-14-13-41-12-11-40-2)33-31(39)44-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,23-28,30,34,36-37H,11-17H2,1-2H3,(H,32,35)(H,33,39)/t24-,25+,26+,27-,28+,30-/m0/s1
• InChIKey: LAMVKSXCCFZHCF-WGQNHBGJSA-N
• XLogP: 0.06
• TPSA: 191.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 10604065) is 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COCCOCCOC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is LAMVKSXCCFZHCF-WGQNHBGJSA-N. The full InChI is InChI=1S/C31H40N2O12/c1-18(35)32-26-28(37)27(36)25(15-34)45-30(26)43-17-24(29(38)42-14-13-41-12-11-40-2)33-31(39)44-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,23-28,30,34,36-37H,11-17H2,1-2H3,(H,32,35)(H,33,39)/t24-,25+,26+,27-,28+,30-/m0/s1.

What are the key properties of 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 632.66 g/mol, XLogP of 0.06, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10604065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).