tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate

C33H42N2O6 — CID 67263110

About tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate

tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate (PubChem CID 67263110) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate
• PubChem CID: 67263110
• Molecular Formula: C33H42N2O6
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.30
• IUPAC Name: tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate
• SMILES: Cc1cc(O)cc(C)c1OCC(=O)N[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N2O6/c1-21-16-26(36)17-22(2)31(21)40-20-28(38)35-30(29(34)24-14-10-7-11-15-24)27(37)19-25(32(39)41-33(3,4)5)18-23-12-8-6-9-13-23/h6-17,25,27,29-30,36-37H,18-20,34H2,1-5H3,(H,35,38)/t25-,27-,29?,30+/m0/s1
• InChIKey: ZPIPYEPORLJKCW-SWVONANOSA-N
• XLogP: 4.52
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate?

The IUPAC name of tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate (CID 67263110) is tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate.

What is the SMILES notation for tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate?

The canonical SMILES for tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate is Cc1cc(O)cc(C)c1OCC(=O)N[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate?

The InChIKey is ZPIPYEPORLJKCW-SWVONANOSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-21-16-26(36)17-22(2)31(21)40-20-28(38)35-30(29(34)24-14-10-7-11-15-24)27(37)19-25(32(39)41-33(3,4)5)18-23-12-8-6-9-13-23/h6-17,25,27,29-30,36-37H,18-20,34H2,1-5H3,(H,35,38)/t25-,27-,29?,30+/m0/s1.

What are the key properties of tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate?

tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate has a molecular weight of 562.71 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S,5S)-6-amino-2-benzyl-4-hydroxy-5-[[2-(4-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-6-phenylhexanoate is sourced from PubChem (CID 67263110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).