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

C32H45N3O7 — CID 18018245

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

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18018245) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18018245
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)NCC(=O)N(C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1O)C(C)(C)C
• InChI: InChI=1S/C32H45N3O7/c1-30(2,3)35(25(37)20-33-29(40)42-32(7,8)9)26(22-17-13-14-18-24(22)36)27(38)34-23(28(39)41-31(4,5)6)19-21-15-11-10-12-16-21/h10-18,23,26,36H,19-20H2,1-9H3,(H,33,40)(H,34,38)
• InChIKey: ZKXAQXIOYNWQHT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.65
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]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18018245) is tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]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]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NCC(=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]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

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

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

tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 4.65, 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]acetyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18018245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).