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

C33H47N3O7 — CID 18011660

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18011660) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18011660
• Molecular Formula: C33H47N3O7
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.34
• IUPAC Name: tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C33H47N3O7/c1-10-18-36(29(39)22(3)34-31(41)43-33(7,8)9)27(24-16-17-26(37)21(2)19-24)28(38)35-25(30(40)42-32(4,5)6)20-23-14-12-11-13-15-23/h11-17,19,22,25,27,37H,10,18,20H2,1-9H3,(H,34,41)(H,35,38)
• InChIKey: ZTMUYPKAHGHDLO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate (CID 18011660) is tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1.

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

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

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

tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 597.75 g/mol, XLogP of 4.96, 11 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-hydroxy-3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18011660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).