benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate

C17H25NO4S — CID 86665513

IUPACbenzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCSCC(O)C1CO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,8-9-23-12-14(19)15-11-21-15)18-16(20)22-10-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3,(H,18,20)
InChIKeyNSOCNSHDJGPTPJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.57
Rot. Bonds9

About benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate

benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate (PubChem CID 86665513) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate
PubChem CID86665513
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namebenzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate
SMILESCC(C)(CCSCC(O)C1CO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4S/c1-17(2,8-9-23-12-14(19)15-11-21-15)18-16(20)22-10-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3,(H,18,20)
InChIKeyNSOCNSHDJGPTPJ-UHFFFAOYSA-N
XLogP2.57
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfanyl)butan-2-yl]carbamate
CID 86665530
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl N-[4-(2-hydroxyethylsulfonyl)-2-methylbutan-2-yl]carbamate
CID 67507979
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl N-[5-(methoxymethoxy)-2-methylpentan-2-yl]carbamate
CID 57386791

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate (CID 86665513) is benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate is CC(C)(CCSCC(O)C1CO1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate?
The InChIKey is NSOCNSHDJGPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,8-9-23-12-14(19)15-11-21-15)18-16(20)22-10-13-6-4-3-5-7-13/h3-7,14-15,19H,8-12H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate?
benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-hydroxy-2-(oxiran-2-yl)ethyl]sulfanyl-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 86665513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).