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

C24H36N2O7SSi — CID 54037955

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

2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 54037955) has the molecular formula C24H36N2O7SSi and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
• PubChem CID: 54037955
• Molecular Formula: C24H36N2O7SSi
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.20
• IUPAC Name: 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
• SMILES: COc1ccc(C(NC[C@@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)O)cc1
• InChI: InChI=1S/C24H36N2O7SSi/c1-24(2,3)35(6,7)33-21(17-10-13-20(27)19(14-17)26-34(5,30)31)15-25-22(23(28)29)16-8-11-18(32-4)12-9-16/h8-14,21-22,25-27H,15H2,1-7H3,(H,28,29)/t21-,22?/m1/s1
• InChIKey: LKHQKUOZLSBBGQ-ZMFCMNQTSA-N
• XLogP: 4.25
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid?

The IUPAC name of 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid (CID 54037955) is 2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid.

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

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

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

The InChIKey is LKHQKUOZLSBBGQ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H36N2O7SSi/c1-24(2,3)35(6,7)33-21(17-10-13-20(27)19(14-17)26-34(5,30)31)15-25-22(23(28)29)16-8-11-18(32-4)12-9-16/h8-14,21-22,25-27H,15H2,1-7H3,(H,28,29)/t21-,22?/m1/s1.

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

2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 524.71 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 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-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 54037955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).