[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C15H21NO4S — CID 2435184

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCC(C)C
InChIInChI=1S/C15H21NO4S/c1-10(2)8-16-14(17)9-20-15(18)12-6-5-11(21-4)7-13(12)19-3/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyCFXODVYSMHCBLO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.35
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2435184) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2435184
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCC(C)C
InChIInChI=1S/C15H21NO4S/c1-10(2)8-16-14(17)9-20-15(18)12-6-5-11(21-4)7-13(12)19-3/h5-7,10H,8-9H2,1-4H3,(H,16,17)
InChIKeyCFXODVYSMHCBLO-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclohexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2343761
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 4044535
[2-(Cyclopentylamino)-2-oxoethyl] 2-methoxybenzoate
CID 4162556
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 4881816
2-methoxy-4-(methylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide
CID 2889735
2-methoxy-4-(methylsulfanyl)-N-propylbenzamide
CID 2271058
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-4-methylsulfanylbenzoate
CID 2391404
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 3665290
2-(Ethylamino)-2-oxoethyl 2-(acetyloxy)benzoate
CID 15616248
Glycine, N-(1-oxo-2-((2-thienylcarbonyl)thio)propyl)-, 2-(ethoxycarbonyl)phenyl ester
CID 3069515
Glycine, N-(1-oxo-2-((2-thienylcarbonyl)thio)propyl)-, 2-(propoxycarbonyl)phenyl ester
CID 3069516

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2435184) is [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NCC(C)C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CFXODVYSMHCBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)8-16-14(17)9-20-15(18)12-6-5-11(21-4)7-13(12)19-3/h5-7,10H,8-9H2,1-4H3,(H,16,17).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2435184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).