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

C32H39NO5S — CID 134904503

IUPAC[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C32H39NO5S/c1-7-14-29(34)25(5)32(35)37-31(28-17-12-9-13-18-28)26(6)33(21-27-15-10-8-11-16-27)39(36)38-30-23(3)19-22(2)20-24(30)4/h7-20,25-26,29,31,34H,21H2,1-6H3/b14-7+/t25-,26+,29-,31+,39?/m1/s1
InChIKeyLRHBTRFYRIVJCK-VTAFTESISA-N
MW549.73 g/mol
LogP6.32
Rot. Bonds12

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

[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate (PubChem CID 134904503) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate.

Molecular Properties

Compound Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
PubChem CID134904503
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Name[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C32H39NO5S/c1-7-14-29(34)25(5)32(35)37-31(28-17-12-9-13-18-28)26(6)33(21-27-15-10-8-11-16-27)39(36)38-30-23(3)19-22(2)20-24(30)4/h7-20,25-26,29,31,34H,21H2,1-6H3/b14-7+/t25-,26+,29-,31+,39?/m1/s1
InChIKeyLRHBTRFYRIVJCK-VTAFTESISA-N
XLogP6.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (2R,3R)-3-hydroxy-2,4-dimethylpentanoate
CID 134904413
[(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-[(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] 2-methoxyacetate
CID 11375369
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
[(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] (2R)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10650575
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
[(1R,2S)-2-[(2-methylphenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]-1-phenylpropyl] (2R,3R)-2-ethyl-3-hydroxy-4-methylpentanoate
CID 10816046
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate?
The IUPAC name of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate (CID 134904503) is [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate.
What is the SMILES notation for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate?
The canonical SMILES for [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate is C/C=C/[C@@H](O)[C@@H](C)C(=O)O[C@H](c1ccccc1)[C@H](C)N(Cc1ccccc1)S(=O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate?
The InChIKey is LRHBTRFYRIVJCK-VTAFTESISA-N. The full InChI is InChI=1S/C32H39NO5S/c1-7-14-29(34)25(5)32(35)37-31(28-17-12-9-13-18-28)26(6)33(21-27-15-10-8-11-16-27)39(36)38-30-23(3)19-22(2)20-24(30)4/h7-20,25-26,29,31,34H,21H2,1-6H3/b14-7+/t25-,26+,29-,31+,39?/m1/s1.
What are the key properties of [(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate?
[(1R,2S)-2-[benzyl-(2,4,6-trimethylphenoxy)sulfinylamino]-1-phenylpropyl] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate has a molecular weight of 549.73 g/mol, XLogP of 6.32, 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] (E,2R,3R)-3-hydroxy-2-methylhex-4-enoate is sourced from PubChem (CID 134904503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).