tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate

C21H31N3O5 — CID 177310312

About tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate (PubChem CID 177310312) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate
• PubChem CID: 177310312
• Molecular Formula: C21H31N3O5
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.23
• IUPAC Name: tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CO)Cc1cn(NC(=O)OC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C21H31N3O5/c1-20(2,3)28-18(26)22-15(13-25)11-14-12-24(17-10-8-7-9-16(14)17)23-19(27)29-21(4,5)6/h7-10,12,15,25H,11,13H2,1-6H3,(H,22,26)(H,23,27)/t15-/m0/s1
• InChIKey: BOCZEHXDHCYWRE-HNNXBMFYSA-N
• XLogP: 3.55
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate (CID 177310312) is tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1cn(NC(=O)OC(C)(C)C)c2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate?

The InChIKey is BOCZEHXDHCYWRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-20(2,3)28-18(26)22-15(13-25)11-14-12-24(17-10-8-7-9-16(14)17)23-19(27)29-21(4,5)6/h7-10,12,15,25H,11,13H2,1-6H3,(H,22,26)(H,23,27)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 177310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).