(2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid

C33H32N2O11 — CID 68760798

About (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid

(2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 68760798) has the molecular formula C33H32N2O11 and a molecular weight of 632.62 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 68760798
• Molecular Formula: C33H32N2O11
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.20
• IUPAC Name: (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: COC(=O)C(Cc1ccc(C(=O)N[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H32N2O11/c1-18(36)45-28(31(39)40)30(46-19(2)37)35-29(38)21-14-12-20(13-15-21)16-27(32(41)43-3)34-33(42)44-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-28,30H,16-17H2,1-3H3,(H,34,42)(H,35,38)(H,39,40)/t27?,28-,30-/m1/s1
• InChIKey: SXLOZBXWGLZYTK-DNBLXOHRSA-N
• XLogP: 2.94
• TPSA: 183.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid (CID 68760798) is (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid is COC(=O)C(Cc1ccc(C(=O)N[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is SXLOZBXWGLZYTK-DNBLXOHRSA-N. The full InChI is InChI=1S/C33H32N2O11/c1-18(36)45-28(31(39)40)30(46-19(2)37)35-29(38)21-14-12-20(13-15-21)16-27(32(41)43-3)34-33(42)44-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-28,30H,16-17H2,1-3H3,(H,34,42)(H,35,38)(H,39,40)/t27?,28-,30-/m1/s1.

What are the key properties of (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid?

(2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 632.62 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-diacetyloxy-3-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68760798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).