methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate

C17H23NO6S — CID 51932805

IUPACmethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-6-13(17(20)23-4)9-15(11)24-12(2)16(19)18(3)14-7-8-25(21,22)10-14/h5-6,9,12,14H,7-8,10H2,1-4H3/t12-,14+/m1/s1
InChIKeyJJSHQXIDZYKCQQ-OCCSQVGLSA-N
MW369.44 g/mol
LogP1.19
Rot. Bonds5

About methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate

methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate (PubChem CID 51932805) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
PubChem CID51932805
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Namemethyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-6-13(17(20)23-4)9-15(11)24-12(2)16(19)18(3)14-7-8-25(21,22)10-14/h5-6,9,12,14H,7-8,10H2,1-4H3/t12-,14+/m1/s1
InChIKeyJJSHQXIDZYKCQQ-OCCSQVGLSA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
2-(4-benzoylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24595012
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 26008044
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 55523937
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 35960266
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26011440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate?
The IUPAC name of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate (CID 51932805) is methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate is COC(=O)c1ccc(C)c(O[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate?
The InChIKey is JJSHQXIDZYKCQQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11-5-6-13(17(20)23-4)9-15(11)24-12(2)16(19)18(3)14-7-8-25(21,22)10-14/h5-6,9,12,14H,7-8,10H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate?
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate has a molecular weight of 369.44 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate is sourced from PubChem (CID 51932805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).