tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate

C26H31N3O5 — CID 142008895

About tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate

tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate (PubChem CID 142008895) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate
• PubChem CID: 142008895
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate
• SMILES: C[C@H](NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-17(23(30)33-16-18-10-6-5-7-11-18)28-25(32)29-22(24(31)34-26(2,3)4)14-19-15-27-21-13-9-8-12-20(19)21/h5-13,15,17,22,27H,14,16H2,1-4H3,(H2,28,29,32)/t17-,22?/m0/s1
• InChIKey: YQKSHXMHRFURCA-LBOXEOMUSA-N
• XLogP: 3.85
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate?

The IUPAC name of tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate (CID 142008895) is tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate.

What is the SMILES notation for tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate?

The canonical SMILES for tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate is C[C@H](NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate?

The InChIKey is YQKSHXMHRFURCA-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-17(23(30)33-16-18-10-6-5-7-11-18)28-25(32)29-22(24(31)34-26(2,3)4)14-19-15-27-21-13-9-8-12-20(19)21/h5-13,15,17,22,27H,14,16H2,1-4H3,(H2,28,29,32)/t17-,22?/m0/s1.

What are the key properties of tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate?

tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate has a molecular weight of 465.55 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 142008895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).