tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate

C31H43N3O6 — CID 18015290

About tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18015290) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18015290
• Molecular Formula: C31H43N3O6
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.32
• IUPAC Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)CNC(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C31H43N3O6/c1-20-15-16-23(21(2)17-20)26(34(9)25(35)19-32-29(38)40-31(6,7)8)27(36)33-24(28(37)39-30(3,4)5)18-22-13-11-10-12-14-22/h10-17,24,26H,18-19H2,1-9H3,(H,32,38)(H,33,36)
• InChIKey: WTMGTVKWXKULNV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18015290) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C)C(=O)CNC(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is WTMGTVKWXKULNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O6/c1-20-15-16-23(21(2)17-20)26(34(9)25(35)19-32-29(38)40-31(6,7)8)27(36)33-24(28(37)39-30(3,4)5)18-22-13-11-10-12-14-22/h10-17,24,26H,18-19H2,1-9H3,(H,32,38)(H,33,36).

What are the key properties of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 553.70 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18015290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).