tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate

C18H28N2O5S — CID 134971085

IUPACtert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)NC[C@@H](/C=C\[C@@H](C)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O5S/c1-13-6-10-16(11-7-13)26(23,24)19-12-15(9-8-14(2)21)20-17(22)25-18(3,4)5/h6-11,14-15,19,21H,12H2,1-5H3,(H,20,22)/b9-8-/t14-,15-/m1/s1
InChIKeyOGXJUXDDCLHVOL-SFRZCGLPSA-N
MW384.50 g/mol
LogP2.10
Rot. Bonds7

About tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate

tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate (PubChem CID 134971085) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
PubChem CID134971085
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)NC[C@@H](/C=C\[C@@H](C)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28N2O5S/c1-13-6-10-16(11-7-13)26(23,24)19-12-15(9-8-14(2)21)20-17(22)25-18(3,4)5/h6-11,14-15,19,21H,12H2,1-5H3,(H,20,22)/b9-8-/t14-,15-/m1/s1
InChIKeyOGXJUXDDCLHVOL-SFRZCGLPSA-N
XLogP2.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate with MolForge

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Related Compounds

(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 11328197
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
methyl (Z,4R)-5-methyl-4-[[(4-methylphenyl)sulfonylamino]methyl]hex-2-enoate
CID 10404064
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate (CID 134971085) is tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate is Cc1ccc(S(=O)(=O)NC[C@@H](/C=C\[C@@H](C)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate?
The InChIKey is OGXJUXDDCLHVOL-SFRZCGLPSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13-6-10-16(11-7-13)26(23,24)19-12-15(9-8-14(2)21)20-17(22)25-18(3,4)5/h6-11,14-15,19,21H,12H2,1-5H3,(H,20,22)/b9-8-/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate?
tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate has a molecular weight of 384.50 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,2R,5R)-5-hydroxy-1-[(4-methylphenyl)sulfonylamino]hex-3-en-2-yl]carbamate is sourced from PubChem (CID 134971085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).