methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate

C22H26N2O5S — CID 55339147

IUPACmethyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(CCSC)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C22H26N2O5S/c1-15-9-10-16(22(27)28-2)13-19(15)24-21(26)18(11-12-30-3)23-20(25)14-29-17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUSVGOKXUERROFU-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.04
Rot. Bonds10

About methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate

methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate (PubChem CID 55339147) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate
PubChem CID55339147
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(CCSC)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C22H26N2O5S/c1-15-9-10-16(22(27)28-2)13-19(15)24-21(26)18(11-12-30-3)23-20(25)14-29-17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyUSVGOKXUERROFU-UHFFFAOYSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 32694138
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate (CID 55339147) is methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C(CCSC)NC(=O)COc2ccccc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate?
The InChIKey is USVGOKXUERROFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15-9-10-16(22(27)28-2)13-19(15)24-21(26)18(11-12-30-3)23-20(25)14-29-17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate?
methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]benzoate is sourced from PubChem (CID 55339147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).