ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

C26H41N3O6 — CID 18013161

About ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (PubChem CID 18013161) has the molecular formula C26H41N3O6 and a molecular weight of 491.63 g/mol. Its IUPAC name is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18013161
• Molecular Formula: C26H41N3O6
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.30
• IUPAC Name: ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C26H41N3O6/c1-9-18(4)29(24(32)19(5)28-25(33)35-26(6,7)8)22(20-13-11-17(3)12-14-20)23(31)27-16-15-21(30)34-10-2/h11-14,18-19,22H,9-10,15-16H2,1-8H3,(H,27,31)(H,28,33)
• InChIKey: VXEVVFMKAOVPJC-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate (CID 18013161) is ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is VXEVVFMKAOVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6/c1-9-18(4)29(24(32)19(5)28-25(33)35-26(6,7)8)22(20-13-11-17(3)12-14-20)23(31)27-16-15-21(30)34-10-2/h11-14,18-19,22H,9-10,15-16H2,1-8H3,(H,27,31)(H,28,33).

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

ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate has a molecular weight of 491.63 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18013161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).