[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C21H29NO6S — CID 55425473

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCN(C(=O)C(C)OC(=O)CCC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S/c1-5-22(18-10-11-29(26,27)13-18)21(25)16(4)28-20(24)9-8-19(23)17-7-6-14(2)15(3)12-17/h6-7,12,16,18H,5,8-11,13H2,1-4H3
InChIKeyDVMJVMXOTQPQMY-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.23
Rot. Bonds8

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 55425473) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID55425473
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCCN(C(=O)C(C)OC(=O)CCC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29NO6S/c1-5-22(18-10-11-29(26,27)13-18)21(25)16(4)28-20(24)9-8-19(23)17-7-6-14(2)15(3)12-17/h6-7,12,16,18H,5,8-11,13H2,1-4H3
InChIKeyDVMJVMXOTQPQMY-UHFFFAOYSA-N
XLogP2.23
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55423994
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55420678
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 25480289
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620433
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27293186
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46618880

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 55425473) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is CCN(C(=O)C(C)OC(=O)CCC(=O)c1ccc(C)c(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is DVMJVMXOTQPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-5-22(18-10-11-29(26,27)13-18)21(25)16(4)28-20(24)9-8-19(23)17-7-6-14(2)15(3)12-17/h6-7,12,16,18H,5,8-11,13H2,1-4H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 423.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55425473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).