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

C32H35NO14 — CID 177395504

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

(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (PubChem CID 177395504) has the molecular formula C32H35NO14 and a molecular weight of 657.63 g/mol. Its IUPAC name is (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• PubChem CID: 177395504
• Molecular Formula: C32H35NO14
• Molecular Weight: 657.63 g/mol
• Exact Mass: 657.21
• IUPAC Name: (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H35NO14/c1-16(34)41-15-26-27(43-17(2)35)28(44-18(3)36)29(45-19(4)37)31(47-26)46-25(30(38)39)13-33-32(40)42-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-29,31H,13-15H2,1-4H3,(H,33,40)(H,38,39)/t25-,26+,27-,28-,29+,31+/m0/s1
• InChIKey: BDGVPVVRLWPCGL-VXRXWXGFSA-N
• XLogP: 2.08
• TPSA: 199.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	2.08
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)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid (CID 177395504) is (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid.

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

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

The InChIKey is BDGVPVVRLWPCGL-VXRXWXGFSA-N. The full InChI is InChI=1S/C32H35NO14/c1-16(34)41-15-26-27(43-17(2)35)28(44-18(3)36)29(45-19(4)37)31(47-26)46-25(30(38)39)13-33-32(40)42-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,24-29,31H,13-15H2,1-4H3,(H,33,40)(H,38,39)/t25-,26+,27-,28-,29+,31+/m0/s1.

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

(2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid has a molecular weight of 657.63 g/mol, XLogP of 2.08, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 177395504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).