methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate

C15H22N2O3S — CID 60704243

IUPACmethyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H22N2O3S/c1-11(15(19)20-3)9-17(2)10-14(18)16-12-7-5-6-8-13(12)21-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyFBZPFNUHOAQTNT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.09
Rot. Bonds7

About methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate

methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate (PubChem CID 60704243) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
PubChem CID60704243
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C15H22N2O3S/c1-11(15(19)20-3)9-17(2)10-14(18)16-12-7-5-6-8-13(12)21-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)
InChIKeyFBZPFNUHOAQTNT-UHFFFAOYSA-N
XLogP2.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013612
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
methyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60704441
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62011113
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8010854
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62013632
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
2-[methyl(2-methylsulfonylethyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 47104704
methyl 3-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 60966267

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate (CID 60704243) is methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate is COC(=O)C(C)CN(C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate?
The InChIKey is FBZPFNUHOAQTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11(15(19)20-3)9-17(2)10-14(18)16-12-7-5-6-8-13(12)21-4/h5-8,11H,9-10H2,1-4H3,(H,16,18).
What are the key properties of methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate has a molecular weight of 310.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 60704243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).