ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate

C29H33NO4S — CID 10838827

IUPACethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate
SMILESC=C(CN[C@@H](C)c1ccccc1)[C@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h5-19,23,27,29-30H,2,4,20-21H2,1,3H3/t23-,27-,29+/m0/s1
InChIKeyAMLXTBGGNGESCQ-MYELJEHHSA-N
MW491.65 g/mol
LogP5.47
Rot. Bonds12

About ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate

ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate (PubChem CID 10838827) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate
PubChem CID10838827
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Nameethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate
SMILESC=C(CN[C@@H](C)c1ccccc1)[C@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h5-19,23,27,29-30H,2,4,20-21H2,1,3H3/t23-,27-,29+/m0/s1
InChIKeyAMLXTBGGNGESCQ-MYELJEHHSA-N
XLogP5.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.47
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

2-[4-[3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515157
2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
CID 515158
Dimethyl 3,5-diphenylthiomorpholine-2,6-dicarboxylate 1,1-dioxide
CID 2802399
Diethyl 1,1-dioxo-3,5-diphenyl-1,4-thiazinane-2,6-dicarboxylate
CID 127037653
Diethyl 3,5-bis(4-methylphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040758
methyl (2R,3R,4R,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 101553205
[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfinylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
CID 164988484
[(3S)-3-(4-fluorophenyl)-3-[[(2R)-4-(4-phenylphenyl)sulfonylthiocane-2-carbonyl]amino]propyl] (2S)-2-amino-3-methylbutanoate
CID 166996167
methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 24874408
ethyl (E,2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpent-4-enoate
CID 25039080
methyl (2R,3S,4S,5S)-3,4-bis(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
CID 102520307
ethyl (2S,3S)-2-(tert-butylsulfonylamino)-5-(N-methyl-S-phenylsulfonimidoyl)-3-phenylpentanoate
CID 134935461

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate?
The IUPAC name of ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate (CID 10838827) is ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate.
What is the SMILES notation for ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate?
The canonical SMILES for ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate is C=C(CN[C@@H](C)c1ccccc1)[C@H]([C@@H](CC(=O)OCC)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate?
The InChIKey is AMLXTBGGNGESCQ-MYELJEHHSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-4-34-28(31)20-27(25-16-10-6-11-17-25)29(35(32,33)26-18-12-7-13-19-26)22(2)21-30-23(3)24-14-8-5-9-15-24/h5-19,23,27,29-30H,2,4,20-21H2,1,3H3/t23-,27-,29+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate?
ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate has a molecular weight of 491.65 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(benzenesulfonyl)-3-phenyl-5-[[[(1S)-1-phenylethyl]amino]methyl]hex-5-enoate is sourced from PubChem (CID 10838827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).