[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

C20H23NO3S — CID 7352842

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO3S/c1-14-9-10-18(15(2)11-14)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLRQKAYOEOZRGHV-INIZCTEOSA-N
MW357.48 g/mol
LogP3.64
Rot. Bonds7

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352842) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
PubChem CID7352842
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)c(C)c1
InChIInChI=1S/C20H23NO3S/c1-14-9-10-18(15(2)11-14)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyLRQKAYOEOZRGHV-INIZCTEOSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
(2R)-N-benzyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458626
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000940
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229618
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885640
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55419043
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8890164
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976996

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate (CID 7352842) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)c(C)c1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
The InChIKey is LRQKAYOEOZRGHV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-9-10-18(15(2)11-14)25-13-19(22)24-16(3)20(23)21-12-17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate has a molecular weight of 357.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).