(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate

C18H19NO3S — CID 16595248

IUPAC(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-12-8-9-13(2)15(10-12)23-11-16(20)22-17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,19,21)
InChIKeyIDWBFWFLITWCBC-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.17
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate

(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 16595248) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID16595248
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OC(C(N)=O)c2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-12-8-9-13(2)15(10-12)23-11-16(20)22-17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,19,21)
InChIKeyIDWBFWFLITWCBC-UHFFFAOYSA-N
XLogP3.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 16581774
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18225273
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
(2-amino-2-oxo-1-phenylethyl) 2-(2-methoxy-5-methylphenyl)acetate
CID 47017673
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18287800
2-(2,5-dimethylphenyl)sulfanyl-2-phenylacetamide
CID 18138315
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788533
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153
2-(2,5-dimethylphenyl)sulfanyl-N-phenylmethoxyacetamide
CID 32577082
2-(2,5-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 55241118
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate (CID 16595248) is (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OC(C(N)=O)c2ccccc2)c1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is IDWBFWFLITWCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-8-9-13(2)15(10-12)23-11-16(20)22-17(18(19)21)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H2,19,21).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate?
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 329.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 16595248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).