[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate

C16H22N2O6S — CID 87919430

IUPAC[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H](COc1ccc(C#N)cc1)OS(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)23-15(19)18-10-14(24-25(4,20)21)11-22-13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyGNCZCKKIFRXCEB-CQSZACIVSA-N
MW370.43 g/mol
LogP1.81
Rot. Bonds7

About [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate

[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate (PubChem CID 87919430) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
PubChem CID87919430
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC[C@H](COc1ccc(C#N)cc1)OS(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-16(2,3)23-15(19)18-10-14(24-25(4,20)21)11-22-13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKeyGNCZCKKIFRXCEB-CQSZACIVSA-N
XLogP1.81
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate with MolForge

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118862961
tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
CID 86588969
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate (CID 87919430) is [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate is CC(C)(C)OC(=O)NC[C@H](COc1ccc(C#N)cc1)OS(C)(=O)=O.
What is the InChIKey of [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate?
The InChIKey is GNCZCKKIFRXCEB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(2,3)23-15(19)18-10-14(24-25(4,20)21)11-22-13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3,(H,18,19)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate?
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate has a molecular weight of 370.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 87919430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).