methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate

C12H24ClNO4S — CID 79585127

IUPACmethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H24ClNO4S/c1-10(2)8-14(6-5-12(15)18-4)19(16,17)9-11(3)7-13/h10-11H,5-9H2,1-4H3
InChIKeyLLVUOEMWJUHTKE-UHFFFAOYSA-N
MW313.85 g/mol
LogP1.71
Rot. Bonds9

About methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate

methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate (PubChem CID 79585127) has the molecular formula C12H24ClNO4S and a molecular weight of 313.85 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate
PubChem CID79585127
Molecular FormulaC12H24ClNO4S
Molecular Weight313.85 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H24ClNO4S/c1-10(2)8-14(6-5-12(15)18-4)19(16,17)9-11(3)7-13/h10-11H,5-9H2,1-4H3
InChIKeyLLVUOEMWJUHTKE-UHFFFAOYSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[3-chloropropylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 54877283
Methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2,2,2-trifluoroethyl)amino]propanoate
CID 79585473
Methyl 3-[2-chloroethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 113985658
Methyl 3-[4-chlorobutylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 116815358
Methyl 3-[3-chloropropylsulfonyl(2-methylpropyl)amino]propanoate
CID 54877149
Methyl 3-[ethyl-(3-methoxy-3-oxopropyl)sulfonylamino]propanoate
CID 54951257
Methyl 2-[ethyl-(3-methoxy-3-oxopropyl)sulfamoyl]propanoate
CID 54951676
Methyl 3-[ethyl-(2-methoxy-2-oxoethyl)sulfonylamino]propanoate
CID 54952414
Methyl 3-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007190
Methyl 3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007237
Methyl 3-[(3-methoxy-3-oxopropyl)sulfonyl-methylamino]-2-methylpropanoate
CID 55007868
Methyl 3-[ethyl(propan-2-ylsulfonyl)amino]propanoate
CID 55029002

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate (CID 79585127) is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)CC(C)CCl.
What is the InChIKey of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate?
The InChIKey is LLVUOEMWJUHTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO4S/c1-10(2)8-14(6-5-12(15)18-4)19(16,17)9-11(3)7-13/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate?
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate has a molecular weight of 313.85 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 79585127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).