methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate

C20H24N2O5S — CID 46637612

IUPACmethyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-15-9-7-8-12-18(15)22(28(3,25)26)14-19(23)21-17(13-20(24)27-2)16-10-5-4-6-11-16/h4-12,17H,13-14H2,1-3H3,(H,21,23)
InChIKeyHJFAFLQZSYGFJJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.18
Rot. Bonds8

About methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate

methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate (PubChem CID 46637612) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
PubChem CID46637612
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-15-9-7-8-12-18(15)22(28(3,25)26)14-19(23)21-17(13-20(24)27-2)16-10-5-4-6-11-16/h4-12,17H,13-14H2,1-3H3,(H,21,23)
InChIKeyHJFAFLQZSYGFJJ-UHFFFAOYSA-N
XLogP2.18
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567894
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36612731
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
N-[(1S)-1-phenylpropyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30394084
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 30396951
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 28572798
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)acetamide
CID 44828236
2-(2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 43885818
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 18143536
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 38008993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate (CID 46637612) is methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The InChIKey is HJFAFLQZSYGFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-9-7-8-12-18(15)22(28(3,25)26)14-19(23)21-17(13-20(24)27-2)16-10-5-4-6-11-16/h4-12,17H,13-14H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate?
methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate has a molecular weight of 404.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46637612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).