methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate

C21H32N2O7S — CID 70222706

IUPACmethyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
SMILESCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OC/C=C/C(=O)OC)c(OC)c1)C(C)C
InChIInChI=1S/C21H32N2O7S/c1-6-31(26,27)23-20(15(2)3)21(25)22-12-11-16-9-10-17(18(14-16)28-4)30-13-7-8-19(24)29-5/h7-10,14-15,20,23H,6,11-13H2,1-5H3,(H,22,25)/b8-7+/t20-/m0/s1
InChIKeyRWXLNNYKTAQQLJ-DUIUGDAFSA-N
MW456.56 g/mol
LogP1.43
Rot. Bonds13

About methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate

methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate (PubChem CID 70222706) has the molecular formula C21H32N2O7S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
PubChem CID70222706
Molecular FormulaC21H32N2O7S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC Namemethyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
SMILESCCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OC/C=C/C(=O)OC)c(OC)c1)C(C)C
InChIInChI=1S/C21H32N2O7S/c1-6-31(26,27)23-20(15(2)3)21(25)22-12-11-16-9-10-17(18(14-16)28-4)30-13-7-8-19(24)29-5/h7-10,14-15,20,23H,6,11-13H2,1-5H3,(H,22,25)/b8-7+/t20-/m0/s1
InChIKeyRWXLNNYKTAQQLJ-DUIUGDAFSA-N
XLogP1.43
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate with MolForge

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Related Compounds

N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
CID 22898924
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
CID 97069976
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11442156
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
CID 67569262
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891611
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
2-cyclohexyl-2-(ethylsulfonylamino)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 59942467
(2R)-2-cyclohexyl-N-[2-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)acetamide
CID 70144881

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate?
The IUPAC name of methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate (CID 70222706) is methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate is CCS(=O)(=O)N[C@H](C(=O)NCCc1ccc(OC/C=C/C(=O)OC)c(OC)c1)C(C)C.
What is the InChIKey of methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate?
The InChIKey is RWXLNNYKTAQQLJ-DUIUGDAFSA-N. The full InChI is InChI=1S/C21H32N2O7S/c1-6-31(26,27)23-20(15(2)3)21(25)22-12-11-16-9-10-17(18(14-16)28-4)30-13-7-8-19(24)29-5/h7-10,14-15,20,23H,6,11-13H2,1-5H3,(H,22,25)/b8-7+/t20-/m0/s1.
What are the key properties of methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate?
methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate has a molecular weight of 456.56 g/mol, XLogP of 1.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate is sourced from PubChem (CID 70222706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).