[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C24H35NO7S — CID 55420678

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H35NO7S/c1-4-6-7-15-31-21-10-8-19(9-11-21)22(26)12-13-23(27)32-18(3)24(28)25(5-2)20-14-16-33(29,30)17-20/h8-11,18,20H,4-7,12-17H2,1-3H3
InChIKeyUMSVJUFQPKPLAU-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.19
Rot. Bonds13

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 55420678) has the molecular formula C24H35NO7S and a molecular weight of 481.61 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID55420678
Molecular FormulaC24H35NO7S
Molecular Weight481.61 g/mol
Exact Mass481.21
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H35NO7S/c1-4-6-7-15-31-21-10-8-19(9-11-21)22(26)12-13-23(27)32-18(3)24(28)25(5-2)20-14-16-33(29,30)17-20/h8-11,18,20H,4-7,12-17H2,1-3H3
InChIKeyUMSVJUFQPKPLAU-UHFFFAOYSA-N
XLogP3.19
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55425473
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55423994
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 55306652
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pentoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41064869
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761487
[(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-(2-methylphenoxy)acetate
CID 46629454
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 26007947

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 55420678) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OC(C)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is UMSVJUFQPKPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO7S/c1-4-6-7-15-31-21-10-8-19(9-11-21)22(26)12-13-23(27)32-18(3)24(28)25(5-2)20-14-16-33(29,30)17-20/h8-11,18,20H,4-7,12-17H2,1-3H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 481.61 g/mol, XLogP of 3.19, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 55420678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).