ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

C28H44N4O8 — CID 18064671

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18064671) has the molecular formula C28H44N4O8 and a molecular weight of 564.68 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18064671
• Molecular Formula: C28H44N4O8
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.32
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C28H44N4O8/c1-8-18(4)32(26(37)20(11-13-22(29)34)31-27(38)40-28(5,6)7)24(19-10-12-21(33)17(3)16-19)25(36)30-15-14-23(35)39-9-2/h10,12,16,18,20,24,33H,8-9,11,13-15H2,1-7H3,(H2,29,34)(H,30,36)(H,31,38)
• InChIKey: ZCMCWSAWCSNMCW-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18064671) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is ZCMCWSAWCSNMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O8/c1-8-18(4)32(26(37)20(11-13-22(29)34)31-27(38)40-28(5,6)7)24(19-10-12-21(33)17(3)16-19)25(36)30-15-14-23(35)39-9-2/h10,12,16,18,20,24,33H,8-9,11,13-15H2,1-7H3,(H2,29,34)(H,30,36)(H,31,38).

What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 564.68 g/mol, XLogP of 2.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18064671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).