[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

C23H30N2O5S — CID 55365841

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCCCC(NC(=O)C(C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-5-11-20(19-13-7-6-8-14-19)24-23(27)18(3)30-22(26)16-25(31(4,28)29)21-15-10-9-12-17(21)2/h6-10,12-15,18,20H,5,11,16H2,1-4H3,(H,24,27)
InChIKeyFMSJIFMAVCLWGC-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.35
Rot. Bonds10

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (PubChem CID 55365841) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
PubChem CID55365841
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
SMILESCCCC(NC(=O)C(C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C23H30N2O5S/c1-5-11-20(19-13-7-6-8-14-19)24-23(27)18(3)30-22(26)16-25(31(4,28)29)21-15-10-9-12-17(21)2/h6-10,12-15,18,20H,5,11,16H2,1-4H3,(H,24,27)
InChIKeyFMSJIFMAVCLWGC-UHFFFAOYSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957482
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957484
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357491
methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
CID 46637612
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567894
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957478
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508333
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8957480
[(1S)-1-cyanoethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508313
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55357476
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 9487417
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate (CID 55365841) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is CCCC(NC(=O)C(C)OC(=O)CN(c1ccccc1C)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
The InChIKey is FMSJIFMAVCLWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-11-20(19-13-7-6-8-14-19)24-23(27)18(3)30-22(26)16-25(31(4,28)29)21-15-10-9-12-17(21)2/h6-10,12-15,18,20H,5,11,16H2,1-4H3,(H,24,27).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate has a molecular weight of 446.57 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate is sourced from PubChem (CID 55365841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).