2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid

C31H42N2O7SSi — CID 18661070

About 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid

2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 18661070) has the molecular formula C31H42N2O7SSi and a molecular weight of 614.84 g/mol. Its IUPAC name is 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
• PubChem CID: 18661070
• Molecular Formula: C31H42N2O7SSi
• Molecular Weight: 614.84 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
• SMILES: COc1ccc(C(NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)C(=O)O)cc1
• InChI: InChI=1S/C31H42N2O7SSi/c1-31(2,3)42(6,7)40-28(20-32-29(30(34)35)23-13-16-25(38-4)17-14-23)24-15-18-27(26(19-24)33-41(5,36)37)39-21-22-11-9-8-10-12-22/h8-19,28-29,32-33H,20-21H2,1-7H3,(H,34,35)/t28-,29?/m1/s1
• InChIKey: QEGCXJZPJUCBHP-FICMROCWSA-N
• XLogP: 6.12
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.84
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid?

The IUPAC name of 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid (CID 18661070) is 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid?

The canonical SMILES for 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)C(=O)O)cc1.

What is the InChIKey of 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid?

The InChIKey is QEGCXJZPJUCBHP-FICMROCWSA-N. The full InChI is InChI=1S/C31H42N2O7SSi/c1-31(2,3)42(6,7)40-28(20-32-29(30(34)35)23-13-16-25(38-4)17-14-23)24-15-18-27(26(19-24)33-41(5,36)37)39-21-22-11-9-8-10-12-22/h8-19,28-29,32-33H,20-21H2,1-7H3,(H,34,35)/t28-,29?/m1/s1.

What are the key properties of 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid?

2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 614.84 g/mol, XLogP of 6.12, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 18661070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).