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

C34H39N3O14 — CID 102027762

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid (PubChem CID 102027762) has the molecular formula C34H39N3O14 and a molecular weight of 713.69 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid
• PubChem CID: 102027762
• Molecular Formula: C34H39N3O14
• Molecular Weight: 713.69 g/mol
• Exact Mass: 713.24
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)NCC[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/C34H39N3O14/c1-17(38)46-16-27-28(48-18(2)39)29(49-19(3)40)30(50-20(4)41)31(51-27)37-33(44)35-14-13-26(32(42)43)36-34(45)47-15-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,25-31H,13-16H2,1-4H3,(H,36,45)(H,42,43)(H2,35,37,44)/t26-,27+,28-,29-,30+,31+/m0/s1
• InChIKey: JUTLQTNGDRKCJM-DJJGFCJYSA-N
• XLogP: 1.75
• TPSA: 231.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.69
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid (CID 102027762) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid.

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

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

The InChIKey is JUTLQTNGDRKCJM-DJJGFCJYSA-N. The full InChI is InChI=1S/C34H39N3O14/c1-17(38)46-16-27-28(48-18(2)39)29(49-19(3)40)30(50-20(4)41)31(51-27)37-33(44)35-14-13-26(32(42)43)36-34(45)47-15-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-12,25-31H,13-16H2,1-4H3,(H,36,45)(H,42,43)(H2,35,37,44)/t26-,27+,28-,29-,30+,31+/m0/s1.

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 713.69 g/mol, XLogP of 1.75, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 102027762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).