[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C17H23NO5S — CID 8841113

IUPAC[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C17H23NO5S/c1-11(2)9-13(17(21)22-3)18-15(19)10-23-16(20)12-7-5-6-8-14(12)24-4/h5-8,11,13H,9-10H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyOIMQEAGYFFKPMD-CYBMUJFWSA-N
MW353.44 g/mol
LogP2.27
Rot. Bonds8

About [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841113) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841113
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccccc1SC
InChIInChI=1S/C17H23NO5S/c1-11(2)9-13(17(21)22-3)18-15(19)10-23-16(20)12-7-5-6-8-14(12)24-4/h5-8,11,13H,9-10H2,1-4H3,(H,18,19)/t13-/m1/s1
InChIKeyOIMQEAGYFFKPMD-CYBMUJFWSA-N
XLogP2.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate 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-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444360
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079590
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 55397352
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8539979
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229704
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526328
[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526327

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841113) is [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1ccccc1SC.
What is the InChIKey of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is OIMQEAGYFFKPMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11(2)9-13(17(21)22-3)18-15(19)10-23-16(20)12-7-5-6-8-14(12)24-4/h5-8,11,13H,9-10H2,1-4H3,(H,18,19)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).