[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

C21H30N2O7S — CID 41183838

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H30N2O7S/c1-3-5-11-29-18-8-6-16(7-9-18)21(26)22-13-20(25)30-14-19(24)23(4-2)17-10-12-31(27,28)15-17/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyBGTYIEXLPRLXKQ-QGZVFWFLSA-N
MW454.55 g/mol
LogP1.17
Rot. Bonds11

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (PubChem CID 41183838) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
PubChem CID41183838
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
SMILESCCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H30N2O7S/c1-3-5-11-29-18-8-6-16(7-9-18)21(26)22-13-20(25)30-14-19(24)23(4-2)17-10-12-31(27,28)15-17/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyBGTYIEXLPRLXKQ-QGZVFWFLSA-N
XLogP1.17
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808018
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363946
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012351
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41101887
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
4-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643142
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112994276
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate (CID 41183838) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
The InChIKey is BGTYIEXLPRLXKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-3-5-11-29-18-8-6-16(7-9-18)21(26)22-13-20(25)30-14-19(24)23(4-2)17-10-12-31(27,28)15-17/h6-9,17H,3-5,10-15H2,1-2H3,(H,22,26)/t17-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate has a molecular weight of 454.55 g/mol, XLogP of 1.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate is sourced from PubChem (CID 41183838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).