methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate

C19H24N2O6S — CID 9094543

IUPACmethyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H24N2O6S/c1-3-21(12-17(22)20-16-10-11-28(25,26)13-16)18(23)9-6-14-4-7-15(8-5-14)19(24)27-2/h4-9,16H,3,10-13H2,1-2H3,(H,20,22)/b9-6+/t16-/m1/s1
InChIKeyIZTHGFGSUANVDH-YXMGTMDOSA-N
MW408.48 g/mol
LogP0.64
Rot. Bonds7

About methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate (PubChem CID 9094543) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
PubChem CID9094543
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Namemethyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate
SMILESCCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H24N2O6S/c1-3-21(12-17(22)20-16-10-11-28(25,26)13-16)18(23)9-6-14-4-7-15(8-5-14)19(24)27-2/h4-9,16H,3,10-13H2,1-2H3,(H,20,22)/b9-6+/t16-/m1/s1
InChIKeyIZTHGFGSUANVDH-YXMGTMDOSA-N
XLogP0.64
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 9094557
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 41144436
2-anilino-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 119681738
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4846366
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41236063
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate (CID 9094543) is methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate is CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)/C=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is IZTHGFGSUANVDH-YXMGTMDOSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-3-21(12-17(22)20-16-10-11-28(25,26)13-16)18(23)9-6-14-4-7-15(8-5-14)19(24)27-2/h4-9,16H,3,10-13H2,1-2H3,(H,20,22)/b9-6+/t16-/m1/s1.
What are the key properties of methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-ethylamino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9094543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).