tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate

C28H39NO4S — CID 10791085

IUPACtert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C/[C@@H](C(=O)OC(C)(C)C)C(C)C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C28H39NO4S/c1-19(2)25(27(30)33-28(6,7)8)15-14-24(18-23-12-10-9-11-13-23)29-34(31,32)26-21(4)16-20(3)17-22(26)5/h9-17,19,24-25,29H,18H2,1-8H3/b15-14+/t24-,25-/m1/s1
InChIKeyGLZGSSIOUXCKCR-LJAHQNNKSA-N
MW485.69 g/mol
LogP5.67
Rot. Bonds9

About tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate

tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate (PubChem CID 10791085) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate
PubChem CID10791085
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Nametert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](/C=C/[C@@H](C(=O)OC(C)(C)C)C(C)C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C28H39NO4S/c1-19(2)25(27(30)33-28(6,7)8)15-14-24(18-23-12-10-9-11-13-23)29-34(31,32)26-21(4)16-20(3)17-22(26)5/h9-17,19,24-25,29H,18H2,1-8H3/b15-14+/t24-,25-/m1/s1
InChIKeyGLZGSSIOUXCKCR-LJAHQNNKSA-N
XLogP5.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 101115397
2,4,6-trimethyl-N-[(2S)-1-phenylpenta-3,4-dien-2-yl]benzenesulfonamide
CID 11302281
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide
CID 101001603
N-(2-phenylethyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890199
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2R)-N-[(2S)-butan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646021
(2S)-N-[(2R)-1-methoxypropan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537871
(2R)-N,N-diethyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30142897
(2S)-3-phenyl-N-prop-2-enyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646026
(2R)-N-[(2R)-pentan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537773
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate?
The IUPAC name of tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate (CID 10791085) is tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate.
What is the SMILES notation for tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate?
The canonical SMILES for tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate is Cc1cc(C)c(S(=O)(=O)N[C@H](/C=C/[C@@H](C(=O)OC(C)(C)C)C(C)C)Cc2ccccc2)c(C)c1.
What is the InChIKey of tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate?
The InChIKey is GLZGSSIOUXCKCR-LJAHQNNKSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-19(2)25(27(30)33-28(6,7)8)15-14-24(18-23-12-10-9-11-13-23)29-34(31,32)26-21(4)16-20(3)17-22(26)5/h9-17,19,24-25,29H,18H2,1-8H3/b15-14+/t24-,25-/m1/s1.
What are the key properties of tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate?
tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate has a molecular weight of 485.69 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,5S)-6-phenyl-2-propan-2-yl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enoate is sourced from PubChem (CID 10791085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).