S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate

C33H38N2O5S — CID 10393338

About S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate

S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate (PubChem CID 10393338) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate.

Molecular Properties

• Compound Name: S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate
• PubChem CID: 10393338
• Molecular Formula: C33H38N2O5S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.25
• IUPAC Name: S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)SCc1ccccc1
• InChI: InChI=1S/C33H38N2O5S/c1-33(2,3)40-31(37)34-20-12-11-19-29(30(36)41-22-23-13-5-4-6-14-23)35-32(38)39-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22H2,1-3H3,(H,34,37)(H,35,38)/t29-/m0/s1
• InChIKey: IXMBZNIVUCSOMH-LJAQVGFWSA-N
• XLogP: 7.05
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate?

The IUPAC name of S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate (CID 10393338) is S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate.

What is the SMILES notation for S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate?

The canonical SMILES for S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)SCc1ccccc1.

What is the InChIKey of S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate?

The InChIKey is IXMBZNIVUCSOMH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-33(2,3)40-31(37)34-20-12-11-19-29(30(36)41-22-23-13-5-4-6-14-23)35-32(38)39-21-28-26-17-9-7-15-24(26)25-16-8-10-18-27(25)28/h4-10,13-18,28-29H,11-12,19-22H2,1-3H3,(H,34,37)(H,35,38)/t29-/m0/s1.

What are the key properties of S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate?

S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate has a molecular weight of 574.74 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioate is sourced from PubChem (CID 10393338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).