ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

C27H41N3O7 — CID 18039591

About ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18039591) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18039591
• Molecular Formula: C27H41N3O7
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.29
• IUPAC Name: ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1
• InChI: InChI=1S/C27H41N3O7/c1-8-36-21(32)13-14-28-24(33)23(18-9-12-20(31)17(4)15-18)30(19-10-11-19)25(34)22(16(2)3)29-26(35)37-27(5,6)7/h9,12,15-16,19,22-23,31H,8,10-11,13-14H2,1-7H3,(H,28,33)(H,29,35)
• InChIKey: OAQCNEDPKNPYSW-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18039591) is ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(O)c(C)c1)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C1CC1.

What is the InChIKey of ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is OAQCNEDPKNPYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-8-36-21(32)13-14-28-24(33)23(18-9-12-20(31)17(4)15-18)30(19-10-11-19)25(34)22(16(2)3)29-26(35)37-27(5,6)7/h9,12,15-16,19,22-23,31H,8,10-11,13-14H2,1-7H3,(H,28,33)(H,29,35).

What are the key properties of ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 519.64 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18039591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).