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

C32H45N3O7 — CID 18011750

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

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18011750) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18011750
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
• InChI: InChI=1S/C32H45N3O7/c1-20(2)35(28(38)21(3)33-30(40)42-32(7,8)9)26(23-16-13-17-24(36)19-23)27(37)34-25(29(39)41-31(4,5)6)18-22-14-11-10-12-15-22/h10-17,19-21,25-26,36H,18H2,1-9H3,(H,33,40)(H,34,37)
• InChIKey: GDCBCKIDOWCSAU-UHFFFAOYSA-N
• XLogP: 4.65
• 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	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (CID 18011750) is tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is CC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1.

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

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

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

tert-butyl 2-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 583.73 g/mol, XLogP of 4.65, 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-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18011750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).