tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

C15H21NO3S — CID 125496399

IUPACtert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-10-17)11-20-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyUEWIRPDWUYNHMZ-GFCCVEGCSA-N
MW295.40 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (PubChem CID 125496399) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
PubChem CID125496399
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-10-17)11-20-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,16,18)/t12-/m1/s1
InChIKeyUEWIRPDWUYNHMZ-GFCCVEGCSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate (CID 125496399) is tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC=O)CSc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
The InChIKey is UEWIRPDWUYNHMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-10-17)11-20-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,16,18)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate has a molecular weight of 295.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 125496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).