(2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid

C36H57N2O7Si+ — CID 70057615

About (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid

(2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid (PubChem CID 70057615) has the molecular formula C36H57N2O7Si+ and a molecular weight of 657.95 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid
• PubChem CID: 70057615
• Molecular Formula: C36H57N2O7Si+
• Molecular Weight: 657.95 g/mol
• Exact Mass: 657.39
• IUPAC Name: (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid
• SMILES: CC(C)(C)OC(=O)[N+]1(CCOc2ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc3ccccc3)C(=O)O)cc2)CCOCC1
• InChI: InChI=1S/C36H56N2O7Si/c1-35(2,3)44-34(41)38(18-21-42-22-19-38)20-23-43-30-16-14-28(15-17-30)24-29(33(39)40)26-32(45-46(7,8)36(4,5)6)31(37)25-27-12-10-9-11-13-27/h9-17,29,31-32H,18-26,37H2,1-8H3/p+1/t29-,31+,32+/m1/s1
• InChIKey: FFKFNSODFPXZQD-GHPAMLPFSA-O
• XLogP: 6.44
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid?

The IUPAC name of (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid (CID 70057615) is (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid.

What is the SMILES notation for (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid?

The canonical SMILES for (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid is CC(C)(C)OC(=O)[N+]1(CCOc2ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)Cc3ccccc3)C(=O)O)cc2)CCOCC1.

What is the InChIKey of (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid?

The InChIKey is FFKFNSODFPXZQD-GHPAMLPFSA-O. The full InChI is InChI=1S/C36H56N2O7Si/c1-35(2,3)44-34(41)38(18-21-42-22-19-38)20-23-43-30-16-14-28(15-17-30)24-29(33(39)40)26-32(45-46(7,8)36(4,5)6)31(37)25-27-12-10-9-11-13-27/h9-17,29,31-32H,18-26,37H2,1-8H3/p+1/t29-,31+,32+/m1/s1.

What are the key properties of (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid?

(2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid has a molecular weight of 657.95 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-amino-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-4-ium-4-yl]ethoxy]phenyl]methyl]-6-phenylhexanoic acid is sourced from PubChem (CID 70057615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).