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

C21H35N3O8 — CID 45139743

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

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate (PubChem CID 45139743) has the molecular formula C21H35N3O8 and a molecular weight of 457.52 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
• PubChem CID: 45139743
• Molecular Formula: C21H35N3O8
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.24
• IUPAC Name: [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)/C=C/COC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H35N3O8/c1-7-30-17(26)9-8-10-31-19(28)15(12-16(22)25)23-18(27)14(11-13(2)3)24-20(29)32-21(4,5)6/h8-9,13-15H,7,10-12H2,1-6H3,(H2,22,25)(H,23,27)(H,24,29)/b9-8+/t14-,15-/m0/s1
• InChIKey: MMHPZBXBEQYBJC-JJGIJDNGSA-N
• XLogP: 0.95
• TPSA: 163.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	0.95
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)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate?

The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate (CID 45139743) is [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate.

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

The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate is CCOC(=O)/C=C/COC(=O)[C@H](CC(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)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate?

The InChIKey is MMHPZBXBEQYBJC-JJGIJDNGSA-N. The full InChI is InChI=1S/C21H35N3O8/c1-7-30-17(26)9-8-10-31-19(28)15(12-16(22)25)23-18(27)14(11-13(2)3)24-20(29)32-21(4,5)6/h8-9,13-15H,7,10-12H2,1-6H3,(H2,22,25)(H,23,27)(H,24,29)/b9-8+/t14-,15-/m0/s1.

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

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate has a molecular weight of 457.52 g/mol, XLogP of 0.95, 12 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)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 45139743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).