tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate

C38H47NO13S — CID 102416471

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate (PubChem CID 102416471) has the molecular formula C38H47NO13S and a molecular weight of 757.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
• PubChem CID: 102416471
• Molecular Formula: C38H47NO13S
• Molecular Weight: 757.86 g/mol
• Exact Mass: 757.28
• IUPAC Name: tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C38H47NO13S/c1-21(40)46-20-31-32(48-22(2)41)33(49-23(3)42)34(50-24(4)43)36(51-31)53-18-12-17-30(35(44)52-38(5,6)7)39-37(45)47-19-29-27-15-10-8-13-25(27)26-14-9-11-16-28(26)29/h8-11,13-16,29-34,36H,12,17-20H2,1-7H3,(H,39,45)/t30-,31+,32+,33-,34+,36-/m0/s1
• InChIKey: RHBSLCYSCYIMND-KBEGACGUSA-N
• XLogP: 4.83
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.86
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate?

The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate (CID 102416471) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate.

What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate?

The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate is CC(=O)OC[C@H]1O[C@@H](SCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate?

The InChIKey is RHBSLCYSCYIMND-KBEGACGUSA-N. The full InChI is InChI=1S/C38H47NO13S/c1-21(40)46-20-31-32(48-22(2)41)33(49-23(3)42)34(50-24(4)43)36(51-31)53-18-12-17-30(35(44)52-38(5,6)7)39-37(45)47-19-29-27-15-10-8-13-25(27)26-14-9-11-16-28(26)29/h8-11,13-16,29-34,36H,12,17-20H2,1-7H3,(H,39,45)/t30-,31+,32+,33-,34+,36-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate?

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate has a molecular weight of 757.86 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpentanoate is sourced from PubChem (CID 102416471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).