tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C32H43N3O8 — CID 18033710

About tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18033710) has the molecular formula C32H43N3O8 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18033710
• Molecular Formula: C32H43N3O8
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.31
• IUPAC Name: tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)NC(CO)C(=O)N(C1CC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C32H43N3O8/c1-31(2,3)42-29(40)24(18-20-10-8-7-9-11-20)33-27(38)26(21-12-16-23(37)17-13-21)35(22-14-15-22)28(39)25(19-36)34-30(41)43-32(4,5)6/h7-13,16-17,22,24-26,36-37H,14-15,18-19H2,1-6H3,(H,33,38)(H,34,41)
• InChIKey: WSSBWVMKWRYENJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18033710) is tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)NC(CO)C(=O)N(C1CC1)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1.

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

The InChIKey is WSSBWVMKWRYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O8/c1-31(2,3)42-29(40)24(18-20-10-8-7-9-11-20)33-27(38)26(21-12-16-23(37)17-13-21)35(22-14-15-22)28(39)25(19-36)34-30(41)43-32(4,5)6/h7-13,16-17,22,24-26,36-37H,14-15,18-19H2,1-6H3,(H,33,38)(H,34,41).

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

tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 597.71 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18033710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).