methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate

C19H29N3O6S — CID 55819970

IUPACmethyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H29N3O6S/c1-14(2)12-22(11-10-19(25)28-5)18(24)13-21(4)29(26,27)17-8-6-16(7-9-17)20-15(3)23/h6-9,14H,10-13H2,1-5H3,(H,20,23)
InChIKeyNWUZUWVRWQRHFA-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.31
Rot. Bonds10

About methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55819970) has the molecular formula C19H29N3O6S and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID55819970
Molecular FormulaC19H29N3O6S
Molecular Weight427.52 g/mol
Exact Mass427.18
IUPAC Namemethyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H29N3O6S/c1-14(2)12-22(11-10-19(25)28-5)18(24)13-21(4)29(26,27)17-8-6-16(7-9-17)20-15(3)23/h6-9,14H,10-13H2,1-5H3,(H,20,23)
InChIKeyNWUZUWVRWQRHFA-UHFFFAOYSA-N
XLogP1.31
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(3-amino-4-methylpentyl)-N-methylacetamide
CID 119660507
3-[4-[methoxy(methyl)sulfamoyl]phenyl]-1,1-bis(2-methylpropyl)urea
CID 51118606
N-[4-[2-aminopropyl(methyl)sulfamoyl]phenyl]acetamide
CID 63766968
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 43022013
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
2-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192737
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(2S)-1-aminopropan-2-yl]acetamide
CID 120505509

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate (CID 55819970) is methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is NWUZUWVRWQRHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O6S/c1-14(2)12-22(11-10-19(25)28-5)18(24)13-21(4)29(26,27)17-8-6-16(7-9-17)20-15(3)23/h6-9,14H,10-13H2,1-5H3,(H,20,23).
What are the key properties of methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 427.52 g/mol, XLogP of 1.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55819970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).