[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate

C28H33NO5S — CID 11375369

IUPAC[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H33NO5S/c1-20-16-21(2)28(22(3)17-20)35(31,32)29(18-24-12-8-6-9-13-24)23(4)27(34-26(30)19-33-5)25-14-10-7-11-15-25/h6-17,23,27H,18-19H2,1-5H3/t23-,27-/m1/s1
InChIKeyOOAZOVRFUAUMBG-YIXXDRMTSA-N
MW495.64 g/mol
LogP5.12
Rot. Bonds10

About [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate

[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate (PubChem CID 11375369) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
PubChem CID11375369
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H33NO5S/c1-20-16-21(2)28(22(3)17-20)35(31,32)29(18-24-12-8-6-9-13-24)23(4)27(34-26(30)19-33-5)25-14-10-7-11-15-25/h6-17,23,27H,18-19H2,1-5H3/t23-,27-/m1/s1
InChIKeyOOAZOVRFUAUMBG-YIXXDRMTSA-N
XLogP5.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S)-2-[benzyl(methylsulfonylsulfonyl)amino]-1-phenylpropyl] 2-methoxyacetate
CID 101126541
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11828448
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
S-[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R,3S)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
CID 25179975
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43872151
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1,2,3,4,5,6,7,8-octahydroanthracene-9-sulfonamide
CID 10907097
2-[(2-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 23645778
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate?
The IUPAC name of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate (CID 11375369) is [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate?
The canonical SMILES for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate is COCC(=O)O[C@@H](c1ccccc1)[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate?
The InChIKey is OOAZOVRFUAUMBG-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-20-16-21(2)28(22(3)17-20)35(31,32)29(18-24-12-8-6-9-13-24)23(4)27(34-26(30)19-33-5)25-14-10-7-11-15-25/h6-17,23,27H,18-19H2,1-5H3/t23-,27-/m1/s1.
What are the key properties of [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate?
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate has a molecular weight of 495.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate is sourced from PubChem (CID 11375369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).