[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C22H26N2O4S — CID 9066831

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C22H26N2O4S/c1-16(17-10-6-5-7-11-17)24(4)20(25)14-28-22(27)18-12-8-9-13-19(18)29-15-21(26)23(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyHAQJHHYYRIHWID-MRXNPFEDSA-N
MW414.53 g/mol
LogP3.24
Rot. Bonds8

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066831) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066831
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C22H26N2O4S/c1-16(17-10-6-5-7-11-17)24(4)20(25)14-28-22(27)18-12-8-9-13-19(18)29-15-21(26)23(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyHAQJHHYYRIHWID-MRXNPFEDSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857915
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066788

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066831) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@H](c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(C)C.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is HAQJHHYYRIHWID-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16(17-10-6-5-7-11-17)24(4)20(25)14-28-22(27)18-12-8-9-13-19(18)29-15-21(26)23(2)3/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 414.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).