benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate

C21H29NO3SSi — CID 125377098

IUPACbenzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate
SMILESC[Si](C)(C)C[C@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3SSi/c1-27(2,3)16-20(23)19(15-26-18-12-8-5-9-13-18)22-21(24)25-14-17-10-6-4-7-11-17/h4-13,19-20,23H,14-16H2,1-3H3,(H,22,24)/t19-,20-/m0/s1
InChIKeyLAOLRXLKHWRCHU-PMACEKPBSA-N
MW403.62 g/mol
LogP4.77
Rot. Bonds9

About benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate

benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate (PubChem CID 125377098) has the molecular formula C21H29NO3SSi and a molecular weight of 403.62 g/mol. Its IUPAC name is benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate
PubChem CID125377098
Molecular FormulaC21H29NO3SSi
Molecular Weight403.62 g/mol
Exact Mass403.16
IUPAC Namebenzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate
SMILESC[Si](C)(C)C[C@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3SSi/c1-27(2,3)16-20(23)19(15-26-18-12-8-5-9-13-18)22-21(24)25-14-17-10-6-4-7-11-17/h4-13,19-20,23H,14-16H2,1-3H3,(H,22,24)/t19-,20-/m0/s1
InChIKeyLAOLRXLKHWRCHU-PMACEKPBSA-N
XLogP4.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate (CID 125377098) is benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate is C[Si](C)(C)C[C@H](O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate?
The InChIKey is LAOLRXLKHWRCHU-PMACEKPBSA-N. The full InChI is InChI=1S/C21H29NO3SSi/c1-27(2,3)16-20(23)19(15-26-18-12-8-5-9-13-18)22-21(24)25-14-17-10-6-4-7-11-17/h4-13,19-20,23H,14-16H2,1-3H3,(H,22,24)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate?
benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate has a molecular weight of 403.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate is sourced from PubChem (CID 125377098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).