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

C32H45N3O7 — CID 18017000

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

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18017000) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18017000
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[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(CCO)C(=O)CNC(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C32H45N3O7/c1-21-14-15-24(22(2)18-21)27(35(16-17-36)26(37)20-33-30(40)42-32(6,7)8)28(38)34-25(29(39)41-31(3,4)5)19-23-12-10-9-11-13-23/h9-15,18,25,27,36H,16-17,19-20H2,1-8H3,(H,33,40)(H,34,38)
• InChIKey: YOHWJUAVCUXPAU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18017000) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[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-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[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(CCO)C(=O)CNC(=O)OC(C)(C)C)c(C)c1.

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

The InChIKey is YOHWJUAVCUXPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-21-14-15-24(22(2)18-21)27(35(16-17-36)26(37)20-33-30(40)42-32(6,7)8)28(38)34-25(29(39)41-31(3,4)5)19-23-12-10-9-11-13-23/h9-15,18,25,27,36H,16-17,19-20H2,1-8H3,(H,33,40)(H,34,38).

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

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 3.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18017000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).