(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid

C20H28N2O6 — CID 155196821

About (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid

(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid (PubChem CID 155196821) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid
• PubChem CID: 155196821
• Molecular Formula: C20H28N2O6
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.19
• IUPAC Name: (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid
• SMILES: CC(C)[C@@H](C(=O)O)N(CCON1Cc2ccccc2C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N2O6/c1-13(2)16(18(24)25)21(19(26)28-20(3,4)5)10-11-27-22-12-14-8-6-7-9-15(14)17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,24,25)/t16-/m0/s1
• InChIKey: HYCOVXJHDPBJPC-INIZCTEOSA-N
• XLogP: 2.92
• TPSA: 96.38 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	392.45
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid (CID 155196821) is (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(CCON1Cc2ccccc2C1=O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid?

The InChIKey is HYCOVXJHDPBJPC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13(2)16(18(24)25)21(19(26)28-20(3,4)5)10-11-27-22-12-14-8-6-7-9-15(14)17(22)23/h6-9,13,16H,10-12H2,1-5H3,(H,24,25)/t16-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid?

(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(3-oxo-1H-isoindol-2-yl)oxy]ethyl]amino]butanoic acid is sourced from PubChem (CID 155196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).