tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

C34H48N4O8 — CID 18052790

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18052790) has the molecular formula C34H48N4O8 and a molecular weight of 640.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18052790
• Molecular Formula: C34H48N4O8
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.35
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cccc(O)c1
• InChI: InChI=1S/C34H48N4O8/c1-8-9-18-38(30(42)25(21-27(35)40)37-32(44)46-34(5,6)7)28(23-16-13-17-24(39)20-23)29(41)36-26(31(43)45-33(2,3)4)19-22-14-11-10-12-15-22/h10-17,20,25-26,28,39H,8-9,18-19,21H2,1-7H3,(H2,35,40)(H,36,41)(H,37,44)
• InChIKey: HAIQKTZQRORUOR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18052790) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is CCCCN(C(=O)C(CC(N)=O)NC(=O)OC(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-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is HAIQKTZQRORUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O8/c1-8-9-18-38(30(42)25(21-27(35)40)37-32(44)46-34(5,6)7)28(23-16-13-17-24(39)20-23)29(41)36-26(31(43)45-33(2,3)4)19-22-14-11-10-12-15-22/h10-17,20,25-26,28,39H,8-9,18-19,21H2,1-7H3,(H2,35,40)(H,36,41)(H,37,44).

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

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 640.78 g/mol, XLogP of 3.90, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butylamino]-2-(3-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18052790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).