methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate

C14H19ClN2O5S — CID 55608334

IUPACmethyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S/c1-17(23(3,20)21)9-13(18)16-12(8-14(19)22-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,18)
InChIKeyLJSBWQGESXULBA-UHFFFAOYSA-N
MW362.84 g/mol
LogP0.95
Rot. Bonds7

About methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate

methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate (PubChem CID 55608334) has the molecular formula C14H19ClN2O5S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
PubChem CID55608334
Molecular FormulaC14H19ClN2O5S
Molecular Weight362.84 g/mol
Exact Mass362.07
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O5S/c1-17(23(3,20)21)9-13(18)16-12(8-14(19)22-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,18)
InChIKeyLJSBWQGESXULBA-UHFFFAOYSA-N
XLogP0.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 55533629
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464739
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
methyl 3-(4-chlorophenyl)-3-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]propanoate
CID 55436102
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]acetamide
CID 100526151
methyl 3-(4-chlorophenyl)-3-[[4-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55439607
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878086
methyl 3-[3-(3-chlorophenoxy)propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55668550
methyl 3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanoate
CID 46637612
methyl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55439601
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30219828

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate (CID 55608334) is methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CN(C)S(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate?
The InChIKey is LJSBWQGESXULBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S/c1-17(23(3,20)21)9-13(18)16-12(8-14(19)22-2)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate has a molecular weight of 362.84 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 55608334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).