propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C21H30N2O5 — CID 139916666

About propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 139916666) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 139916666
• Molecular Formula: C21H30N2O5
• Molecular Weight: 390.48 g/mol
• Exact Mass: 390.22
• IUPAC Name: propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)C
• InChI: InChI=1S/C21H30N2O5/c1-14(2)27-19(24)18(23(13-26-6)20(25)28-21(3,4)5)11-15-12-22-17-10-8-7-9-16(15)17/h7-10,12,14,18,22H,11,13H2,1-6H3/t18-/m0/s1
• InChIKey: DIMUQHOMGLDYNJ-SFHVURJKSA-N
• XLogP: 3.87
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 139916666) is propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COCN(C(=O)OC(C)(C)C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is DIMUQHOMGLDYNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(2)27-19(24)18(23(13-26-6)20(25)28-21(3,4)5)11-15-12-22-17-10-8-7-9-16(15)17/h7-10,12,14,18,22H,11,13H2,1-6H3/t18-/m0/s1.

What are the key properties of propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 390.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 139916666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).