3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid

C12H26N2O4S — CID 60827517

IUPAC3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid
SMILESCCCCN(C)S(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H26N2O4S/c1-6-7-9-13(5)19(17,18)14(12(2,3)4)10-8-11(15)16/h6-10H2,1-5H3,(H,15,16)
InChIKeySTBZTZOVGSMJFT-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.54
Rot. Bonds8

About 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid

3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid (PubChem CID 60827517) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid
PubChem CID60827517
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Name3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid
SMILESCCCCN(C)S(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H26N2O4S/c1-6-7-9-13(5)19(17,18)14(12(2,3)4)10-8-11(15)16/h6-10H2,1-5H3,(H,15,16)
InChIKeySTBZTZOVGSMJFT-UHFFFAOYSA-N
XLogP1.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[Butyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65685920
3-(Dibutylsulfamoylamino)propanoic acid
CID 87891796
N-(Dimethylsulfamoyl)-N-ethyl-beta-alanine
CID 39246267
3-[Diethylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 54925922
3-[Dipropylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 54926019
3-[[Butyl(methyl)sulfamoyl]-propan-2-ylamino]propanoic acid
CID 54926020
3-[Cyclopropyl-[methyl(propan-2-yl)sulfamoyl]amino]propanoic acid
CID 54947356
3-[[Methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]propanoic acid
CID 54947408
3-[Tert-butyl-[methyl(propan-2-yl)sulfamoyl]amino]propanoic acid
CID 54947409
3-[[Butyl(methyl)sulfamoyl]-methylamino]-2-methylpropanoic acid
CID 55007438
3-[Dipropylsulfamoyl(methyl)amino]-2-methylpropanoic acid
CID 55008134
3-[Ethyl(pyrrolidin-1-ylsulfonyl)amino]-2-methylpropanoic acid
CID 55122811

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid (CID 60827517) is 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid is CCCCN(C)S(=O)(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid?
The InChIKey is STBZTZOVGSMJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-6-7-9-13(5)19(17,18)14(12(2,3)4)10-8-11(15)16/h6-10H2,1-5H3,(H,15,16).
What are the key properties of 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid?
3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid has a molecular weight of 294.42 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[butyl(methyl)sulfamoyl]amino]propanoic acid is sourced from PubChem (CID 60827517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).