tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate

C15H23NO5S — CID 67674138

IUPACtert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CS(C)(=O)=O)C(O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(18)16-12(10-22(4,19)20)13(17)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,16,18)
InChIKeyADQNIHQPJMXTAI-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.66
Rot. Bonds5

About tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate

tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate (PubChem CID 67674138) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
PubChem CID67674138
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Nametert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CS(C)(=O)=O)C(O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-15(2,3)21-14(18)16-12(10-22(4,19)20)13(17)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,16,18)
InChIKeyADQNIHQPJMXTAI-UHFFFAOYSA-N
XLogP1.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
CID 71572812
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
CID 123595256
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[4-amino-1-(4-aminophenyl)-1-hydroxybutan-2-yl]carbamate
CID 83928424
[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
tert-butyl N-[3-methyl-1-[(1S,2S)-2-methyl-3-oxo-1-phenylpropyl]sulfonylpentan-2-yl]carbamate
CID 57229751
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate (CID 67674138) is tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CS(C)(=O)=O)C(O)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate?
The InChIKey is ADQNIHQPJMXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(2,3)21-14(18)16-12(10-22(4,19)20)13(17)11-8-6-5-7-9-11/h5-9,12-13,17H,10H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate?
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate has a molecular weight of 329.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 67674138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).