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

C33H37NO14 — CID 125033093

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

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 125033093) has the molecular formula C33H37NO14 and a molecular weight of 671.65 g/mol. Its IUPAC name is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
• PubChem CID: 125033093
• Molecular Formula: C33H37NO14
• Molecular Weight: 671.65 g/mol
• Exact Mass: 671.22
• IUPAC Name: (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
• SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H37NO14/c1-16(27(31(39)40)34-33(41)43-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)44-32-30(47-20(5)38)29(46-19(4)37)28(45-18(3)36)26(48-32)15-42-17(2)35/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,41)(H,39,40)/t16-,26-,27-,28+,29-,30-,32+/m0/s1
• InChIKey: PTSXZIRHPAUPGC-FHWXGKQZSA-N
• XLogP: 2.47
• TPSA: 199.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.65
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
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,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid?

The IUPAC name of (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid (CID 125033093) is (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid.

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

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

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

The InChIKey is PTSXZIRHPAUPGC-FHWXGKQZSA-N. The full InChI is InChI=1S/C33H37NO14/c1-16(27(31(39)40)34-33(41)43-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)44-32-30(47-20(5)38)29(46-19(4)37)28(45-18(3)36)26(48-32)15-42-17(2)35/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,41)(H,39,40)/t16-,26-,27-,28+,29-,30-,32+/m0/s1.

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

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid has a molecular weight of 671.65 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 125033093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).