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

C18H24N2O6S — CID 7885171

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H24N2O6S/c1-12-4-5-14(8-13(12)2)18(23)19-9-17(22)26-10-16(21)20(3)15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,19,23)/t15-/m1/s1
InChIKeyVOJJEVXVAXYWOM-OAHLLOKOSA-N
MW396.47 g/mol
LogP0.22
Rot. Bonds6

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 7885171) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID7885171
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C18H24N2O6S/c1-12-4-5-14(8-13(12)2)18(23)19-9-17(22)26-10-16(21)20(3)15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,19,23)/t15-/m1/s1
InChIKeyVOJJEVXVAXYWOM-OAHLLOKOSA-N
XLogP0.22
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277
[2-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363946
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902811
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902810
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8521801
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 41183838
N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46793931

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 7885171) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is VOJJEVXVAXYWOM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-12-4-5-14(8-13(12)2)18(23)19-9-17(22)26-10-16(21)20(3)15-6-7-27(24,25)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,19,23)/t15-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 396.47 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 7885171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).