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

C33H47N3O7 — CID 18012545

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

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18012545) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18012545
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O)C(C)(C)C
• InChI: InChI=1S/C33H47N3O7/c1-21(34-30(41)43-33(8,9)10)28(39)36(31(2,3)4)26(23-18-14-15-19-25(23)37)27(38)35-24(29(40)42-32(5,6)7)20-22-16-12-11-13-17-22/h11-19,21,24,26,37H,20H2,1-10H3,(H,34,41)(H,35,38)
• InChIKey: VAWHHVFBCHGVBV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18012545) is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O)C(C)(C)C.

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

The InChIKey is VAWHHVFBCHGVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O7/c1-21(34-30(41)43-33(8,9)10)28(39)36(31(2,3)4)26(23-18-14-15-19-25(23)37)27(38)35-24(29(40)42-32(5,6)7)20-22-16-12-11-13-17-22/h11-19,21,24,26,37H,20H2,1-10H3,(H,34,41)(H,35,38).

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

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 597.75 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18012545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).