[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate

C32H41NO5S — CID 134904413

IUPAC[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
SMILESCc1cc(C)c(OS(=O)N(Cc2ccccc2)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)C(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C32H41NO5S/c1-21(2)29(34)25(6)32(35)37-31(28-16-12-9-13-17-28)26(7)33(20-27-14-10-8-11-15-27)39(36)38-30-23(4)18-22(3)19-24(30)5/h8-19,21,25-26,29,31,34H,20H2,1-7H3/t25-,26+,29-,31+,39?/m1/s1
InChIKeyZMMOCRDFTVLKSX-WVIGHTBZSA-N
MW551.75 g/mol
LogP6.40
Rot. Bonds12

About [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate

[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 134904413) has the molecular formula C32H41NO5S and a molecular weight of 551.75 g/mol. Its IUPAC name is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
PubChem CID134904413
Molecular FormulaC32H41NO5S
Molecular Weight551.75 g/mol
Exact Mass551.27
IUPAC Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
SMILESCc1cc(C)c(OS(=O)N(Cc2ccccc2)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)C(C)C)c2ccccc2)c(C)c1
InChIInChI=1S/C32H41NO5S/c1-21(2)29(34)25(6)32(35)37-31(28-16-12-9-13-17-28)26(7)33(20-27-14-10-8-11-15-27)39(36)38-30-23(4)18-22(3)19-24(30)5/h8-19,21,25-26,29,31,34H,20H2,1-7H3/t25-,26+,29-,31+,39?/m1/s1
InChIKeyZMMOCRDFTVLKSX-WVIGHTBZSA-N
XLogP6.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
CID 134904503
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] 2-methoxyacetate
CID 11375369
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
CID 10816046
[(1R,2S)-2-[(2-bromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10651432
[(1S,2R)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2S,3R)-3-hydroxy-2-methoxy-5-phenylpent-4-ynoate
CID 11250609
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (E,2R,3S)-3-hydroxy-2-methylhex-4-enoate
CID 177494577
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-1-phenylpropyl] (2R)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]hepta-5,6-dienoate
CID 11285462
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10650575
N-benzyl-N-[(1S,2R)-1-[(Z)-1-dicyclohexylboranyloxyprop-1-enoxy]-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11828448
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[3-methyl-1-oxo-1-(2,4,6-trimethylphenyl)butan-2-yl] 2-methyl-3-phenylpropanoate
CID 174387260
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate (CID 134904413) is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate is Cc1cc(C)c(OS(=O)N(Cc2ccccc2)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@H](O)C(C)C)c2ccccc2)c(C)c1.
What is the InChIKey of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is ZMMOCRDFTVLKSX-WVIGHTBZSA-N. The full InChI is InChI=1S/C32H41NO5S/c1-21(2)29(34)25(6)32(35)37-31(28-16-12-9-13-17-28)26(7)33(20-27-14-10-8-11-15-27)39(36)38-30-23(4)18-22(3)19-24(30)5/h8-19,21,25-26,29,31,34H,20H2,1-7H3/t25-,26+,29-,31+,39?/m1/s1.
What are the key properties of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate?
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 551.75 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 134904413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).