prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C36H41N3O14 — CID 11989811

About prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 11989811) has the molecular formula C36H41N3O14 and a molecular weight of 739.73 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 11989811
• Molecular Formula: C36H41N3O14
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.26
• IUPAC Name: prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: C=CCOC(=O)[C@H](COC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H41N3O14/c1-6-15-47-34(44)28(38-35(45)49-16-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27)17-50-36(46)39-33-30(37-19(2)40)32(52-22(5)43)31(51-21(4)42)29(53-33)18-48-20(3)41/h6-14,27-33H,1,15-18H2,2-5H3,(H,37,40)(H,38,45)(H,39,46)/t28-,29+,30+,31+,32+,33+/m0/s1
• InChIKey: OZHQOJFMQAKZLT-BKHLKZOLSA-N
• XLogP: 2.01
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 11989811) is prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](COC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is OZHQOJFMQAKZLT-BKHLKZOLSA-N. The full InChI is InChI=1S/C36H41N3O14/c1-6-15-47-34(44)28(38-35(45)49-16-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27)17-50-36(46)39-33-30(37-19(2)40)32(52-22(5)43)31(51-21(4)42)29(53-33)18-48-20(3)41/h6-14,27-33H,1,15-18H2,2-5H3,(H,37,40)(H,38,45)(H,39,46)/t28-,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 739.73 g/mol, XLogP of 2.01, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoyloxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11989811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).