methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate

C23H29NO6S — CID 10837149

IUPACmethyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO6S/c1-16-12-17(2)23(18(3)13-16)31(27,28)24-20(21(25)10-11-22(26)29-4)15-30-14-19-8-6-5-7-9-19/h5-13,20-21,24-25H,14-15H2,1-4H3/b11-10+/t20-,21-/m0/s1
InChIKeyALQRQVILSAVQMF-YGEFIYNQSA-N
MW447.55 g/mol
LogP2.57
Rot. Bonds10

About methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate

methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate (PubChem CID 10837149) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
PubChem CID10837149
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Namemethyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](O)[C@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H29NO6S/c1-16-12-17(2)23(18(3)13-16)31(27,28)24-20(21(25)10-11-22(26)29-4)15-30-14-19-8-6-5-7-9-19/h5-13,20-21,24-25H,14-15H2,1-4H3/b11-10+/t20-,21-/m0/s1
InChIKeyALQRQVILSAVQMF-YGEFIYNQSA-N
XLogP2.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate with MolForge

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Related Compounds

(E,2R,5S)-N,2-dimethyl-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-3-enamide
CID 101001603
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
2,4,6-trimethyl-N-phenylmethoxybenzenesulfonamide
CID 60681294
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-N-[(2R)-1-methoxypropan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537871
2,4,6-trimethyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 101115397
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
methyl (E,4R)-4-methylsulfonyloxy-6-phenylmethoxyhex-2-enoate
CID 10449166
N-(2-phenylethyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890199

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate?
The IUPAC name of methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate (CID 10837149) is methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate is COC(=O)/C=C/[C@H](O)[C@H](COCc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate?
The InChIKey is ALQRQVILSAVQMF-YGEFIYNQSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-16-12-17(2)23(18(3)13-16)31(27,28)24-20(21(25)10-11-22(26)29-4)15-30-14-19-8-6-5-7-9-19/h5-13,20-21,24-25H,14-15H2,1-4H3/b11-10+/t20-,21-/m0/s1.
What are the key properties of methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate?
methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate has a molecular weight of 447.55 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-4-hydroxy-6-phenylmethoxy-5-[(2,4,6-trimethylphenyl)sulfonylamino]hex-2-enoate is sourced from PubChem (CID 10837149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).