tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate

C33H35N3O4S — CID 101265944

About tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate (PubChem CID 101265944) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate
• PubChem CID: 101265944
• Molecular Formula: C33H35N3O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.23
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate
• SMILES: C[C@H](NC(=S)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H35N3O4S/c1-20(31(37)40-33(2,3)4)35-30(41)29(17-21-18-34-28-16-10-9-11-22(21)28)36-32(38)39-19-27-25-14-7-5-12-23(25)24-13-6-8-15-26(24)27/h5-16,18,20,27,29,34H,17,19H2,1-4H3,(H,35,41)(H,36,38)/t20-,29-/m0/s1
• InChIKey: AOVKQSPSLXCPEP-WRONEBCDSA-N
• XLogP: 6.26
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate (CID 101265944) is tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate is C[C@H](NC(=S)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate?

The InChIKey is AOVKQSPSLXCPEP-WRONEBCDSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-20(31(37)40-33(2,3)4)35-30(41)29(17-21-18-34-28-16-10-9-11-22(21)28)36-32(38)39-19-27-25-14-7-5-12-23(25)24-13-6-8-15-26(24)27/h5-16,18,20,27,29,34H,17,19H2,1-4H3,(H,35,41)(H,36,38)/t20-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate?

tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate has a molecular weight of 569.73 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate is sourced from PubChem (CID 101265944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).