2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid

C34H47NO5Si — CID 69025815

About 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid

2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid (PubChem CID 69025815) has the molecular formula C34H47NO5Si and a molecular weight of 577.84 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid
• PubChem CID: 69025815
• Molecular Formula: C34H47NO5Si
• Molecular Weight: 577.84 g/mol
• Exact Mass: 577.32
• IUPAC Name: 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1cccc(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)c1
• InChI: InChI=1S/C34H47NO5Si/c1-7-30(33(37)38)27-15-11-14-25(20-27)18-19-35-22-32(40-41(5,6)34(2,3)4)28-16-17-31(29(21-28)23-36)39-24-26-12-9-8-10-13-26/h8-17,20-21,30,32,35-36H,7,18-19,22-24H2,1-6H3,(H,37,38)/t30?,32-/m0/s1
• InChIKey: MFHDYSCQCZZAND-AUPVMFHISA-N
• XLogP: 7.23
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid?

The IUPAC name of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid (CID 69025815) is 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid.

What is the SMILES notation for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid?

The canonical SMILES for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid is CCC(C(=O)O)c1cccc(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(CO)c2)c1.

What is the InChIKey of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid?

The InChIKey is MFHDYSCQCZZAND-AUPVMFHISA-N. The full InChI is InChI=1S/C34H47NO5Si/c1-7-30(33(37)38)27-15-11-14-25(20-27)18-19-35-22-32(40-41(5,6)34(2,3)4)28-16-17-31(29(21-28)23-36)39-24-26-12-9-8-10-13-26/h8-17,20-21,30,32,35-36H,7,18-19,22-24H2,1-6H3,(H,37,38)/t30?,32-/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid?

2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid has a molecular weight of 577.84 g/mol, XLogP of 7.23, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 69025815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).