ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate

C31H37NO5S — CID 10578263

IUPACethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate
SMILESC=C(CN[C@H](COCc1ccccc1)c1ccccc1)[C@H]([C@H](C)CC(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37NO5S/c1-4-37-30(33)20-24(2)31(38(34,35)28-18-12-7-13-19-28)25(3)21-32-29(27-16-10-6-11-17-27)23-36-22-26-14-8-5-9-15-26/h5-19,24,29,31-32H,3-4,20-23H2,1-2H3/t24-,29-,31+/m1/s1
InChIKeyLSGZXYOQEBXOEG-WKOFMMCFSA-N
MW535.71 g/mol
LogP5.52
Rot. Bonds15

About ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate

ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate (PubChem CID 10578263) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate
PubChem CID10578263
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Nameethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate
SMILESC=C(CN[C@H](COCc1ccccc1)c1ccccc1)[C@H]([C@H](C)CC(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H37NO5S/c1-4-37-30(33)20-24(2)31(38(34,35)28-18-12-7-13-19-28)25(3)21-32-29(27-16-10-6-11-17-27)23-36-22-26-14-8-5-9-15-26/h5-19,24,29,31-32H,3-4,20-23H2,1-2H3/t24-,29-,31+/m1/s1
InChIKeyLSGZXYOQEBXOEG-WKOFMMCFSA-N
XLogP5.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate?
The IUPAC name of ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate (CID 10578263) is ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate.
What is the SMILES notation for ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate?
The canonical SMILES for ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate is C=C(CN[C@H](COCc1ccccc1)c1ccccc1)[C@H]([C@H](C)CC(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate?
The InChIKey is LSGZXYOQEBXOEG-WKOFMMCFSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-4-37-30(33)20-24(2)31(38(34,35)28-18-12-7-13-19-28)25(3)21-32-29(27-16-10-6-11-17-27)23-36-22-26-14-8-5-9-15-26/h5-19,24,29,31-32H,3-4,20-23H2,1-2H3/t24-,29-,31+/m1/s1.
What are the key properties of ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate?
ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate has a molecular weight of 535.71 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate is sourced from PubChem (CID 10578263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).