tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane

C14H23NO3S — CID 159653133

IUPACtert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.S
InChIInChI=1S/C14H21NO3.H2S/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;/h4-8,12,16H,9-10H2,1-3H3,(H,15,17);1H2/t12-;/m0./s1
InChIKeyMRVGDJJUHATCFR-YDALLXLXSA-N
MW285.41 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane

tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane (PubChem CID 159653133) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
PubChem CID159653133
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.S
InChIInChI=1S/C14H21NO3.H2S/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;/h4-8,12,16H,9-10H2,1-3H3,(H,15,17);1H2/t12-;/m0./s1
InChIKeyMRVGDJJUHATCFR-YDALLXLXSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-(1-hydroxy-5,6-diphenylhexan-2-yl)carbamate
CID 19082099
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane (CID 159653133) is tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane is CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1.S.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane?
The InChIKey is MRVGDJJUHATCFR-YDALLXLXSA-N. The full InChI is InChI=1S/C14H21NO3.H2S/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11;/h4-8,12,16H,9-10H2,1-3H3,(H,15,17);1H2/t12-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane?
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane has a molecular weight of 285.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane is sourced from PubChem (CID 159653133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).