ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate

C23H37NO6S — CID 56834434

IUPACethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C/C=C/[C@@H](O)Cc1cccc(COC)c1)S(C)(=O)=O
InChIInChI=1S/C23H37NO6S/c1-4-30-23(26)14-7-5-6-8-15-24(31(3,27)28)16-10-13-22(25)18-20-11-9-12-21(17-20)19-29-2/h9-13,17,22,25H,4-8,14-16,18-19H2,1-3H3/b13-10+/t22-/m1/s1
InChIKeyQIUVCYLCXDNDSC-KCQSEKJDSA-N
MW455.62 g/mol
LogP3.07
Rot. Bonds16

About ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate

ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate (PubChem CID 56834434) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate
PubChem CID56834434
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Nameethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C/C=C/[C@@H](O)Cc1cccc(COC)c1)S(C)(=O)=O
InChIInChI=1S/C23H37NO6S/c1-4-30-23(26)14-7-5-6-8-15-24(31(3,27)28)16-10-13-22(25)18-20-11-9-12-21(17-20)19-29-2/h9-13,17,22,25H,4-8,14-16,18-19H2,1-3H3/b13-10+/t22-/m1/s1
InChIKeyQIUVCYLCXDNDSC-KCQSEKJDSA-N
XLogP3.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-(methoxymethyl)phenyl]hex-3-en-2-ol
CID 71012788
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl 4-[2-[3-hydroxy-2-[3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 74047102
ethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 68979814
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734
ethyl 7-[[5-hydroxy-5-(1-propylcyclobutyl)pent-2-enyl]-methylsulfonylamino]heptanoate
CID 67101396
[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 10122078
2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
CID 91423212
2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
CID 68981850
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 7-[[5-(4-fluorophenyl)sulfanyl-4-hydroxypentyl]-methylsulfonylamino]heptanoate
CID 21401619
2-hexoxyethyl 4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
CID 69292428

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate?
The IUPAC name of ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate (CID 56834434) is ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate?
The canonical SMILES for ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate is CCOC(=O)CCCCCCN(C/C=C/[C@@H](O)Cc1cccc(COC)c1)S(C)(=O)=O.
What is the InChIKey of ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate?
The InChIKey is QIUVCYLCXDNDSC-KCQSEKJDSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-4-30-23(26)14-7-5-6-8-15-24(31(3,27)28)16-10-13-22(25)18-20-11-9-12-21(17-20)19-29-2/h9-13,17,22,25H,4-8,14-16,18-19H2,1-3H3/b13-10+/t22-/m1/s1.
What are the key properties of ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate?
ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate has a molecular weight of 455.62 g/mol, XLogP of 3.07, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(E,4S)-4-hydroxy-5-[3-(methoxymethyl)phenyl]pent-2-enyl]-methylsulfonylamino]heptanoate is sourced from PubChem (CID 56834434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).