(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C35H42N2O14 — CID 11028939

About (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 11028939) has the molecular formula C35H42N2O14 and a molecular weight of 714.72 g/mol. Its IUPAC name is (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 11028939
• Molecular Formula: C35H42N2O14
• Molecular Weight: 714.72 g/mol
• Exact Mass: 714.26
• IUPAC Name: (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H42N2O14/c1-18(38)45-17-27-29(48-19(2)39)30(49-20(3)40)28(37-34(44)51-35(4,5)6)32(50-27)46-16-26(31(41)42)36-33(43)47-15-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-14,25-30,32H,15-17H2,1-6H3,(H,36,43)(H,37,44)(H,41,42)/t26-,27+,28+,29-,30+,32-/m0/s1
• InChIKey: UPKSGKNJJZSDJX-VKLFMPCTSA-N
• XLogP: 3.04
• TPSA: 211.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 11028939) is (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)OC[C@H]1O[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is UPKSGKNJJZSDJX-VKLFMPCTSA-N. The full InChI is InChI=1S/C35H42N2O14/c1-18(38)45-17-27-29(48-19(2)39)30(49-20(3)40)28(37-34(44)51-35(4,5)6)32(50-27)46-16-26(31(41)42)36-33(43)47-15-25-23-13-9-7-11-21(23)22-12-8-10-14-24(22)25/h7-14,25-30,32H,15-17H2,1-6H3,(H,36,43)(H,37,44)(H,41,42)/t26-,27+,28+,29-,30+,32-/m0/s1.

What are the key properties of (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 714.72 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11028939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).