methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate

C19H32N2O8 — CID 10716793

About methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate

methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate (PubChem CID 10716793) has the molecular formula C19H32N2O8 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
• PubChem CID: 10716793
• Molecular Formula: C19H32N2O8
• Molecular Weight: 416.47 g/mol
• Exact Mass: 416.22
• IUPAC Name: methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
• SMILES: COC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H32N2O8/c1-18(2,3)28-15(24)10-13(21-17(26)29-19(4,5)6)16(25)20-11-12(22)8-9-14(23)27-7/h13H,8-11H2,1-7H3,(H,20,25)(H,21,26)/t13-/m0/s1
• InChIKey: ONCYHFPWZDYCBE-ZDUSSCGKSA-N
• XLogP: 1.25
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.47
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate?

The IUPAC name of methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate (CID 10716793) is methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate.

What is the SMILES notation for methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate?

The canonical SMILES for methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate is COC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate?

The InChIKey is ONCYHFPWZDYCBE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H32N2O8/c1-18(2,3)28-15(24)10-13(21-17(26)29-19(4,5)6)16(25)20-11-12(22)8-9-14(23)27-7/h13H,8-11H2,1-7H3,(H,20,25)(H,21,26)/t13-/m0/s1.

What are the key properties of methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate?

methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate has a molecular weight of 416.47 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate is sourced from PubChem (CID 10716793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).