methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate

C19H28N2O4S — CID 55820482

IUPACmethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CSCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H28N2O4S/c1-14(2)11-21(9-8-19(24)25-4)18(23)13-26-12-17(22)20-16-7-5-6-15(3)10-16/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,20,22)
InChIKeyIMKHMCNTBTYMEN-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.71
Rot. Bonds10

About methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55820482) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate
PubChem CID55820482
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Namemethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CSCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H28N2O4S/c1-14(2)11-21(9-8-19(24)25-4)18(23)13-26-12-17(22)20-16-7-5-6-15(3)10-16/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,20,22)
InChIKeyIMKHMCNTBTYMEN-UHFFFAOYSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-(2-methylpropyl)amino]propanoate
CID 55891028
2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 30099663
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N-(2,6-difluorophenyl)-2-[ethyl-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 24980070
N-(3-methylphenyl)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanylacetamide
CID 7731424
2-[2-[(6-methoxy-3-pyridinyl)-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 47081192
[2-(3-methylanilino)-2-oxoethyl] 4-methylpentanoate
CID 84603861
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate (CID 55820482) is methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CSCC(=O)Nc1cccc(C)c1.
What is the InChIKey of methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is IMKHMCNTBTYMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(2)11-21(9-8-19(24)25-4)18(23)13-26-12-17(22)20-16-7-5-6-15(3)10-16/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 380.51 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).