[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate

C22H37N3O8 — CID 45139745

About [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate (PubChem CID 45139745) has the molecular formula C22H37N3O8 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
• PubChem CID: 45139745
• Molecular Formula: C22H37N3O8
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.26
• IUPAC Name: [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
• SMILES: CCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H37N3O8/c1-7-31-18(27)9-8-12-32-20(29)15(10-11-17(23)26)24-19(28)16(13-14(2)3)25-21(30)33-22(4,5)6/h8-9,14-16H,7,10-13H2,1-6H3,(H2,23,26)(H,24,28)(H,25,30)/b9-8+/t15-,16-/m0/s1
• InChIKey: QVAJTPCRCBUAPM-FHQWLQQXSA-N
• XLogP: 1.34
• TPSA: 163.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?

The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate (CID 45139745) is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?

The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate is CCOC(=O)/C=C/COC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?

The InChIKey is QVAJTPCRCBUAPM-FHQWLQQXSA-N. The full InChI is InChI=1S/C22H37N3O8/c1-7-31-18(27)9-8-12-32-20(29)15(10-11-17(23)26)24-19(28)16(13-14(2)3)25-21(30)33-22(4,5)6/h8-9,14-16H,7,10-13H2,1-6H3,(H2,23,26)(H,24,28)(H,25,30)/b9-8+/t15-,16-/m0/s1.

What are the key properties of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate?

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate has a molecular weight of 471.55 g/mol, XLogP of 1.34, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 45139745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).