[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

C18H25NO6S — CID 8985835

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-13(2)24-10-14-4-6-15(7-5-14)18(21)25-11-17(20)19(3)16-8-9-26(22,23)12-16/h4-7,13,16H,8-12H2,1-3H3/t16-/m0/s1
InChIKeyTVAYGYVMYNJBTH-INIZCTEOSA-N
MW383.47 g/mol
LogP1.41
Rot. Bonds7

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8985835) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8985835
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC(C)OCc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-13(2)24-10-14-4-6-15(7-5-14)18(21)25-11-17(20)19(3)16-8-9-26(22,23)12-16/h4-7,13,16H,8-12H2,1-3H3/t16-/m0/s1
InChIKeyTVAYGYVMYNJBTH-INIZCTEOSA-N
XLogP1.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2607590
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7703996
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 41306947
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 41144633
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate (CID 8985835) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is CC(C)OCc1ccc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is TVAYGYVMYNJBTH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-13(2)24-10-14-4-6-15(7-5-14)18(21)25-11-17(20)19(3)16-8-9-26(22,23)12-16/h4-7,13,16H,8-12H2,1-3H3/t16-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 383.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8985835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).