tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate

C20H33NO3S — CID 11824746

IUPACtert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3S/c1-8-16(17(22)15-12-10-9-11-13-15)21(14-25-20(5,6)7)18(23)24-19(2,3)4/h9-13,16-17,22H,8,14H2,1-7H3/t16-,17+/m0/s1
InChIKeyLPTWZOHKIJFFTR-DLBZAZTESA-N
MW367.56 g/mol
LogP5.22
Rot. Bonds6

About tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 11824746) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID11824746
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Nametert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO3S/c1-8-16(17(22)15-12-10-9-11-13-15)21(14-25-20(5,6)7)18(23)24-19(2,3)4/h9-13,16-17,22H,8,14H2,1-7H3/t16-,17+/m0/s1
InChIKeyLPTWZOHKIJFFTR-DLBZAZTESA-N
XLogP5.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate (CID 11824746) is tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate is CC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is LPTWZOHKIJFFTR-DLBZAZTESA-N. The full InChI is InChI=1S/C20H33NO3S/c1-8-16(17(22)15-12-10-9-11-13-15)21(14-25-20(5,6)7)18(23)24-19(2,3)4/h9-13,16-17,22H,8,14H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 367.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11824746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).