S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate

C23H35N3O5S — CID 134824638

About S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate

S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate (PubChem CID 134824638) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate.

Molecular Properties

• Compound Name: S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate
• PubChem CID: 134824638
• Molecular Formula: C23H35N3O5S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.23
• IUPAC Name: S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate
• SMILES: CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1
• InChI: InChI=1S/C23H35N3O5S/c1-7-11-18(21(29)32-14-17-12-9-8-10-13-17)26-20(28)15(2)24-19(27)16(3)25-22(30)31-23(4,5)6/h8-10,12-13,15-16,18H,7,11,14H2,1-6H3,(H,24,27)(H,25,30)(H,26,28)/t15-,16-,18-/m0/s1
• InChIKey: RMYMHZNQNDIDJW-BQFCYCMXSA-N
• XLogP: 3.15
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate?

The IUPAC name of S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate (CID 134824638) is S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate.

What is the SMILES notation for S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate?

The canonical SMILES for S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate is CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)SCc1ccccc1.

What is the InChIKey of S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate?

The InChIKey is RMYMHZNQNDIDJW-BQFCYCMXSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-7-11-18(21(29)32-14-17-12-9-8-10-13-17)26-20(28)15(2)24-19(27)16(3)25-22(30)31-23(4,5)6/h8-10,12-13,15-16,18H,7,11,14H2,1-6H3,(H,24,27)(H,25,30)(H,26,28)/t15-,16-,18-/m0/s1.

What are the key properties of S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate?

S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate has a molecular weight of 465.62 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pentanethioate is sourced from PubChem (CID 134824638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).