3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid

C10H21NO5S — CID 162505436

IUPAC3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
SMILESCC(C)(C)CCOC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-10(2,3)5-7-16-9(12)11-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)
InChIKeyIQMSSIYOXJKBCK-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.43
Rot. Bonds6

About 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid

3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 162505436) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
PubChem CID162505436
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
SMILESCC(C)(C)CCOC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-10(2,3)5-7-16-9(12)11-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15)
InChIKeyIQMSSIYOXJKBCK-UHFFFAOYSA-N
XLogP1.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutyl N-propylcarbamate
CID 153156945
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
[3-amino-3-(2-aminoethyl)-5-(octadecylcarbamoyloxy)pentyl] N-octadecylcarbamate;dihydrochloride
CID 88519803
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
butyl N-(2-sulfamoylethyl)carbamate
CID 151237062
3-[(4,4-dimethyl-5-oxopentanoyl)amino]propane-1-sulfonic acid
CID 166654456
tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid (CID 162505436) is 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid is CC(C)(C)CCOC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is IQMSSIYOXJKBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-10(2,3)5-7-16-9(12)11-6-4-8-17(13,14)15/h4-8H2,1-3H3,(H,11,12)(H,13,14,15).
What are the key properties of 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid?
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 267.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 162505436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).