[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

C19H26N2O6S — CID 9363946

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCCCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O6S/c1-3-8-21(16-7-9-28(25,26)13-16)17(22)12-27-18(23)11-20-19(24)15-6-4-5-14(2)10-15/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyLSEBRQDTXXCKOB-INIZCTEOSA-N
MW410.49 g/mol
LogP0.69
Rot. Bonds8

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363946) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363946
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCCCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O6S/c1-3-8-21(16-7-9-28(25,26)13-16)17(22)12-27-18(23)11-20-19(24)15-6-4-5-14(2)10-15/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyLSEBRQDTXXCKOB-INIZCTEOSA-N
XLogP0.69
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808044
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808018
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885171
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7782875
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 8013835
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525237
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364084
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363946) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is CCCN(C(=O)COC(=O)CNC(=O)c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is LSEBRQDTXXCKOB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-3-8-21(16-7-9-28(25,26)13-16)17(22)12-27-18(23)11-20-19(24)15-6-4-5-14(2)10-15/h4-6,10,16H,3,7-9,11-13H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 410.49 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).