ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate

C27H42N4O8 — CID 18053586

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (PubChem CID 18053586) has the molecular formula C27H42N4O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• PubChem CID: 18053586
• Molecular Formula: C27H42N4O8
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.30
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C27H42N4O8/c1-8-27(6,7)31(24(36)18(16-20(28)33)30-25(37)39-26(3,4)5)22(17-12-10-11-13-19(17)32)23(35)29-15-14-21(34)38-9-2/h10-13,18,22,32H,8-9,14-16H2,1-7H3,(H2,28,33)(H,29,35)(H,30,37)
• InChIKey: UQULIPDIUHFKMN-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate (CID 18053586) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)CC.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

The InChIKey is UQULIPDIUHFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O8/c1-8-27(6,7)31(24(36)18(16-20(28)33)30-25(37)39-26(3,4)5)22(17-12-10-11-13-19(17)32)23(35)29-15-14-21(34)38-9-2/h10-13,18,22,32H,8-9,14-16H2,1-7H3,(H2,28,33)(H,29,35)(H,30,37).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate has a molecular weight of 550.65 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylbutan-2-yl)amino]-2-(2-hydroxyphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18053586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).