methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate

C13H27N3O6S — CID 103731364

IUPACmethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O6S/c1-13(2,3)22-12(18)14-8-6-9-15-23(19,20)16(4)10-7-11(17)21-5/h15H,6-10H2,1-5H3,(H,14,18)
InChIKeyWNMPWDRLFYJZDA-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.23
Rot. Bonds9

About methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate

methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate (PubChem CID 103731364) has the molecular formula C13H27N3O6S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
PubChem CID103731364
Molecular FormulaC13H27N3O6S
Molecular Weight353.44 g/mol
Exact Mass353.16
IUPAC Namemethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O6S/c1-13(2,3)22-12(18)14-8-6-9-15-23(19,20)16(4)10-7-11(17)21-5/h15H,6-10H2,1-5H3,(H,14,18)
InChIKeyWNMPWDRLFYJZDA-UHFFFAOYSA-N
XLogP0.23
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
methyl 3-[6-hydroxyhexylsulfamoyl(methyl)amino]propanoate
CID 113351676
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
CID 113255942
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate
CID 10648462
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
CID 114518054
tert-butyl N-[2-[methyl(methylsulfonyl)amino]ethyl]carbamate
CID 139270813
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
CID 114518052
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
CID 157413343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate (CID 103731364) is methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate is COC(=O)CCN(C)S(=O)(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate?
The InChIKey is WNMPWDRLFYJZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O6S/c1-13(2,3)22-12(18)14-8-6-9-15-23(19,20)16(4)10-7-11(17)21-5/h15H,6-10H2,1-5H3,(H,14,18).
What are the key properties of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate?
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate has a molecular weight of 353.44 g/mol, XLogP of 0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate is sourced from PubChem (CID 103731364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).