(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide

C22H37NO4SSi — CID 177483035

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide
SMILESCN(C)C(=O)[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H37NO4SSi/c1-21(2,3)29(8,9)27-18(17-15-25-22(4,5)26-17)19(20(24)23(6)7)28-16-13-11-10-12-14-16/h10-14,17-19H,15H2,1-9H3/t17-,18-,19+/m1/s1
InChIKeyCPENAQOSSGNEBM-QRVBRYPASA-N
MW439.69 g/mol
LogP4.78
Rot. Bonds7

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide (PubChem CID 177483035) has the molecular formula C22H37NO4SSi and a molecular weight of 439.69 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide
PubChem CID177483035
Molecular FormulaC22H37NO4SSi
Molecular Weight439.69 g/mol
Exact Mass439.22
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide
SMILESCN(C)C(=O)[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H37NO4SSi/c1-21(2,3)29(8,9)27-18(17-15-25-22(4,5)26-17)19(20(24)23(6)7)28-16-13-11-10-12-14-16/h10-14,17-19H,15H2,1-9H3/t17-,18-,19+/m1/s1
InChIKeyCPENAQOSSGNEBM-QRVBRYPASA-N
XLogP4.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
benzyl (2R,3R)-2-[(3aR,4R,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10100938
benzyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10394673
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(2S)-3-hydroxy-3-methyl-1-phenylbutan-2-yl]-2-phenylmethoxypropanamide
CID 11455895
(2S,3S,4S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpentanal
CID 25140688
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
tert-butyl-[(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylmethoxypentan-3-yl]oxy-dimethylsilane
CID 11080355
N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]-2,2,2-trichloroacetamide
CID 132559996

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide (CID 177483035) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide is CN(C)C(=O)[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide?
The InChIKey is CPENAQOSSGNEBM-QRVBRYPASA-N. The full InChI is InChI=1S/C22H37NO4SSi/c1-21(2,3)29(8,9)27-18(17-15-25-22(4,5)26-17)19(20(24)23(6)7)28-16-13-11-10-12-14-16/h10-14,17-19H,15H2,1-9H3/t17-,18-,19+/m1/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide has a molecular weight of 439.69 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N,N-dimethyl-2-phenylsulfanylpropanamide is sourced from PubChem (CID 177483035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).