(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate

C14H19NO3S — CID 122675221

IUPAC(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-12(7-5-10)18-14(17)13(8-9-19-3)15-11(2)16/h4-7,13H,8-9H2,1-3H3,(H,15,16)
InChIKeyPXIULVYHUAYTNA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.16
Rot. Bonds6

About (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate

(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate (PubChem CID 122675221) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
PubChem CID122675221
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)Oc1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-12(7-5-10)18-14(17)13(8-9-19-3)15-11(2)16/h4-7,13H,8-9H2,1-3H3,(H,15,16)
InChIKeyPXIULVYHUAYTNA-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl) (2S)-2-[(2-deuterioacetyl)amino]-4-methylsulfanylbutanoate
CID 57193060
2-acetamido-3-[[2-amino-3-(4-methylphenoxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 58483068
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
[(2S)-2-acetamido-4-methylsulfanylbutanoyl] (2S)-2-amino-4-methylsulfanylbutanoate
CID 57148459
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate (CID 122675221) is (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate is CSCCC(NC(C)=O)C(=O)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is PXIULVYHUAYTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-4-6-12(7-5-10)18-14(17)13(8-9-19-3)15-11(2)16/h4-7,13H,8-9H2,1-3H3,(H,15,16).
What are the key properties of (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate?
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 281.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 122675221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).