2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H27N3O4 — CID 146331573

About 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 146331573) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 146331573
• Molecular Formula: C21H27N3O4
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.20
• IUPAC Name: 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(C)COC(=O)[C@H](Cc1ccc2[nH]c(C#N)cc2c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27N3O4/c1-13(2)12-27-19(25)18(24-20(26)28-21(3,4)5)9-14-6-7-17-15(8-14)10-16(11-22)23-17/h6-8,10,13,18,23H,9,12H2,1-5H3,(H,24,26)/t18-/m0/s1
• InChIKey: COHJYSMCPQOTGZ-SFHVURJKSA-N
• XLogP: 3.67
• TPSA: 104.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 146331573) is 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)COC(=O)[C@H](Cc1ccc2[nH]c(C#N)cc2c1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is COHJYSMCPQOTGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)12-27-19(25)18(24-20(26)28-21(3,4)5)9-14-6-7-17-15(8-14)10-16(11-22)23-17/h6-8,10,13,18,23H,9,12H2,1-5H3,(H,24,26)/t18-/m0/s1.

What are the key properties of 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2S)-3-(2-cyano-1H-indol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 146331573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).