(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid

C21H31NO6S2Si — CID 131735579

IUPAC(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid
SMILESCC(C)(C)[Si](OC[C@H](CCS(=O)(=O)O)NS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/t18-/m0/s1
InChIKeyOENGZAWTDMVZNV-SFHVURJKSA-N
MW485.70 g/mol
LogP1.76
Rot. Bonds10

About (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid (PubChem CID 131735579) has the molecular formula C21H31NO6S2Si and a molecular weight of 485.70 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid
PubChem CID131735579
Molecular FormulaC21H31NO6S2Si
Molecular Weight485.70 g/mol
Exact Mass485.14
IUPAC Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid
SMILESCC(C)(C)[Si](OC[C@H](CCS(=O)(=O)O)NS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/t18-/m0/s1
InChIKeyOENGZAWTDMVZNV-SFHVURJKSA-N
XLogP1.76
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.70
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid?
The IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid (CID 131735579) is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid.
What is the SMILES notation for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid?
The canonical SMILES for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid is CC(C)(C)[Si](OC[C@H](CCS(=O)(=O)O)NS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid?
The InChIKey is OENGZAWTDMVZNV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31NO6S2Si/c1-21(2,3)31(19-11-7-5-8-12-19,20-13-9-6-10-14-20)28-17-18(22-29(4,23)24)15-16-30(25,26)27/h5-14,18,22H,15-17H2,1-4H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid?
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid has a molecular weight of 485.70 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(methanesulfonamido)butane-1-sulfonic acid is sourced from PubChem (CID 131735579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).