methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate

C14H19NO3S — CID 65442211

IUPACmethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ccc(C)c(C)c1)NC(C)=O
InChIInChI=1S/C14H19NO3S/c1-9-5-6-12(7-10(9)2)19-8-13(14(17)18-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16)
InChIKeyVGBDGBLCWNVEQF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate

methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate (PubChem CID 65442211) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
PubChem CID65442211
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1ccc(C)c(C)c1)NC(C)=O
InChIInChI=1S/C14H19NO3S/c1-9-5-6-12(7-10(9)2)19-8-13(14(17)18-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16)
InChIKeyVGBDGBLCWNVEQF-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfinylpropanoate
CID 65475192
methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
CID 79143989
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
N-[3-(3-chloro-4-methylphenyl)sulfanyl-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3349548
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 65442411

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate (CID 65442211) is methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate is COC(=O)C(CSc1ccc(C)c(C)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate?
The InChIKey is VGBDGBLCWNVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-5-6-12(7-10(9)2)19-8-13(14(17)18-4)15-11(3)16/h5-7,13H,8H2,1-4H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate?
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate is sourced from PubChem (CID 65442211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).