methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate

C13H26N2O4S — CID 103241540

IUPACmethyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
SMILESCC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C13H26N2O4S/c1-5-12(13(16)19-3)8-10-14-9-7-11-15(6-2)20(4,17)18/h8,14H,5-7,9-11H2,1-4H3/b12-8-
InChIKeyDSUJMPNQEXNLAK-WQLSENKSSA-N
MW306.43 g/mol
LogP0.76
Rot. Bonds10

About methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate

methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate (PubChem CID 103241540) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
PubChem CID103241540
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Namemethyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
SMILESCC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)OC
InChIInChI=1S/C13H26N2O4S/c1-5-12(13(16)19-3)8-10-14-9-7-11-15(6-2)20(4,17)18/h8,14H,5-7,9-11H2,1-4H3/b12-8-
InChIKeyDSUJMPNQEXNLAK-WQLSENKSSA-N
XLogP0.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-ethyl-4-[methyl-[3-(methylamino)propyl]amino]but-2-enoate
CID 80396275
Methyl 4-[3-(dimethylamino)propylamino]-2-ethylbut-2-enoate
CID 103235961
Methyl 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoate
CID 103239007
Methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate
CID 103239032
Methyl 2-ethyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoate
CID 103239401
Methyl 2-ethyl-4-(2-methylsulfonylethylamino)but-2-enoate
CID 103240247
(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241555
Methyl 2-ethyl-4-(3-methylsulfonylpropylamino)but-2-enoate
CID 103242044
Methyl 4-(3-aminopropylamino)-2-ethylbut-2-enoate
CID 103248104
Methyl 2-ethyl-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
CID 103252151
Methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate
CID 103252173
Methyl 2-ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoate
CID 103256260

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate (CID 103241540) is methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate is CC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate?
The InChIKey is DSUJMPNQEXNLAK-WQLSENKSSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-5-12(13(16)19-3)8-10-14-9-7-11-15(6-2)20(4,17)18/h8,14H,5-7,9-11H2,1-4H3/b12-8-.
What are the key properties of methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate?
methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate has a molecular weight of 306.43 g/mol, XLogP of 0.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate is sourced from PubChem (CID 103241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).