(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

C37H51NO6Si — CID 57315214

About (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (PubChem CID 57315214) has the molecular formula C37H51NO6Si and a molecular weight of 633.90 g/mol. Its IUPAC name is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
• PubChem CID: 57315214
• Molecular Formula: C37H51NO6Si
• Molecular Weight: 633.90 g/mol
• Exact Mass: 633.35
• IUPAC Name: (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@](Cc1ccc(OCc2ccccc2)cc1)(C[C@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H51NO6Si/c1-35(2,3)43-34(41)38-37(33(39)40,25-29-20-22-31(23-21-29)42-27-30-17-13-10-14-18-30)26-32(44-45(7,8)36(4,5)6)24-19-28-15-11-9-12-16-28/h9-18,20-23,32H,19,24-27H2,1-8H3,(H,38,41)(H,39,40)/t32-,37+/m0/s1
• InChIKey: OJLIJGZJVWAGIR-NBWQQBAWSA-N
• XLogP: 8.57
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.90
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The IUPAC name of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid (CID 57315214) is (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid.

What is the SMILES notation for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The canonical SMILES for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is CC(C)(C)OC(=O)N[C@](Cc1ccc(OCc2ccccc2)cc1)(C[C@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

The InChIKey is OJLIJGZJVWAGIR-NBWQQBAWSA-N. The full InChI is InChI=1S/C37H51NO6Si/c1-35(2,3)43-34(41)38-37(33(39)40,25-29-20-22-31(23-21-29)42-27-30-17-13-10-14-18-30)26-32(44-45(7,8)36(4,5)6)24-19-28-15-11-9-12-16-28/h9-18,20-23,32H,19,24-27H2,1-8H3,(H,38,41)(H,39,40)/t32-,37+/m0/s1.

What are the key properties of (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid?

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid has a molecular weight of 633.90 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 57315214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).