methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate

C12H24N2O5S — CID 60714617

IUPACmethyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
SMILESCCCS(=O)(=O)NC(C)C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C12H24N2O5S/c1-5-9-20(17,18)13-10(2)12(16)14(3)8-6-7-11(15)19-4/h10,13H,5-9H2,1-4H3
InChIKeyAOGHVDVHHKILDS-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.12
Rot. Bonds9

About methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate

methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate (PubChem CID 60714617) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
PubChem CID60714617
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
SMILESCCCS(=O)(=O)NC(C)C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C12H24N2O5S/c1-5-9-20(17,18)13-10(2)12(16)14(3)8-6-7-11(15)19-4/h10,13H,5-9H2,1-4H3
InChIKeyAOGHVDVHHKILDS-UHFFFAOYSA-N
XLogP0.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
methyl 4-[2-(carbamoylamino)propanoyl-methylamino]butanoate
CID 54943017
4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
CID 60825554
methyl 4-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]butanoate
CID 93371964
methyl 3-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]sulfamoyl-methylamino]propanoate
CID 103106859
methyl 4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]butanoate
CID 61460199
N-(2-hydroxyethyl)-N-propan-2-yl-2-(propylsulfonylamino)propanamide
CID 43573547
2-(4-chlorobutylsulfonylamino)-N-ethyl-N-methylpropanamide
CID 103113221
2-(4-aminobutylsulfonylamino)-N-ethyl-N-methylpropanamide
CID 103108271
methyl 3-(3-oxopentan-2-ylsulfamoyl)propanoate
CID 64994359
methyl 4-(hexan-2-ylsulfamoyl)butanoate
CID 62200961
methyl 4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]butanoate
CID 103108728

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate (CID 60714617) is methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate is CCCS(=O)(=O)NC(C)C(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate?
The InChIKey is AOGHVDVHHKILDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-5-9-20(17,18)13-10(2)12(16)14(3)8-6-7-11(15)19-4/h10,13H,5-9H2,1-4H3.
What are the key properties of methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate?
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate has a molecular weight of 308.40 g/mol, XLogP of 0.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate is sourced from PubChem (CID 60714617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).