[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C22H27NO3S — CID 7523022

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C22H27NO3S/c1-4-8-20(18-9-6-5-7-10-18)23-21(24)14-26-22(25)15-27-19-12-11-16(2)17(3)13-19/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,23,24)/t20-/m0/s1
InChIKeyPYMDSRHKTVAQGW-FQEVSTJZSA-N
MW385.53 g/mol
LogP4.60
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7523022) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7523022
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C22H27NO3S/c1-4-8-20(18-9-6-5-7-10-18)23-21(24)14-26-22(25)15-27-19-12-11-16(2)17(3)13-19/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,23,24)/t20-/m0/s1
InChIKeyPYMDSRHKTVAQGW-FQEVSTJZSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551432
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7519916
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519166
[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486754
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2,4-dichlorophenoxy)acetate
CID 7516791
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7523022) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is CCC[C@H](NC(=O)COC(=O)CSc1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is PYMDSRHKTVAQGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-8-20(18-9-6-5-7-10-18)23-21(24)14-26-22(25)15-27-19-12-11-16(2)17(3)13-19/h5-7,9-13,20H,4,8,14-15H2,1-3H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 385.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7523022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).