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

C32H45N3O7 — CID 18037985

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

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18037985) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18037985
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C32H45N3O7/c1-20(2)25(34-30(40)42-32(6,7)8)28(38)35(9)26(22-15-17-23(36)18-16-22)27(37)33-24(29(39)41-31(3,4)5)19-21-13-11-10-12-14-21/h10-18,20,24-26,36H,19H2,1-9H3,(H,33,37)(H,34,40)
• InChIKey: DVWPMCSJKVQLKI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18037985) is tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1.

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

The InChIKey is DVWPMCSJKVQLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-20(2)25(34-30(40)42-32(6,7)8)28(38)35(9)26(22-15-17-23(36)18-16-22)27(37)33-24(29(39)41-31(3,4)5)19-21-13-11-10-12-14-21/h10-18,20,24-26,36H,19H2,1-9H3,(H,33,37)(H,34,40).

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

tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-hydroxyphenyl)-2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18037985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).