tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C34H49N3O6 — CID 18019010

About tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18019010) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18019010
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C
• InChI: InChI=1S/C34H49N3O6/c1-11-23(3)37(28(38)21-35-32(41)43-34(8,9)10)29(26-19-15-16-22(2)24(26)4)30(39)36-27(31(40)42-33(5,6)7)20-25-17-13-12-14-18-25/h12-19,23,27,29H,11,20-21H2,1-10H3,(H,35,41)(H,36,39)
• InChIKey: LIWLGHUDGGYGGJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18019010) is tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)N(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(C)c1C.

What is the InChIKey of tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is LIWLGHUDGGYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-11-23(3)37(28(38)21-35-32(41)43-34(8,9)10)29(26-19-15-16-22(2)24(26)4)30(39)36-27(31(40)42-33(5,6)7)20-25-17-13-12-14-18-25/h12-19,23,27,29H,11,20-21H2,1-10H3,(H,35,41)(H,36,39).

What are the key properties of tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 595.78 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2,3-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18019010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).