3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate

C10H21N2O4S- — CID 163794858

IUPAC3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
SMILESCN(C)CC(CS(=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)11-8(6-12(4)5)7-17(14)15/h8H,6-7H2,1-5H3,(H,11,13)(H,14,15)/p-1
InChIKeyPNMYKHADDJMKHO-UHFFFAOYSA-M
MW265.35 g/mol
LogP0.32
Rot. Bonds5

About 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate

3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate (PubChem CID 163794858) has the molecular formula C10H21N2O4S- and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate.

Molecular Properties

Compound Name3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
PubChem CID163794858
Molecular FormulaC10H21N2O4S-
Molecular Weight265.35 g/mol
Exact Mass265.12
IUPAC Name3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
SMILESCN(C)CC(CS(=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)11-8(6-12(4)5)7-17(14)15/h8H,6-7H2,1-5H3,(H,11,13)(H,14,15)/p-1
InChIKeyPNMYKHADDJMKHO-UHFFFAOYSA-M
XLogP0.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
tert-butyl N-[(2R)-1-(dimethylamino)-3-methylsulfonylpropan-2-yl]carbamate;(2R)-1-N,1-N-dimethyl-3-methylsulfonylpropane-1,2-diamine;hydrochloride
CID 160872736
chloromethyl 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165439685
tert-butyl N-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]ethyl]carbamate
CID 115614536
tert-butyl N-[1-(dimethylamino)-3-(methylamino)-1-oxopropan-2-yl]carbamate
CID 87125447
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-4-methylsulfinyl-1-sulfanylbutan-2-yl]carbamate
CID 130826642
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[1-(2,2-dimethylhydrazinyl)-1-oxopentan-3-yl]carbamate
CID 116850092
tert-butyl N-(1,2-dichloroethyl)carbamate
CID 174868050
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfinylpropanoate
CID 10912419

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The IUPAC name of 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate (CID 163794858) is 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate.
What is the SMILES notation for 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The canonical SMILES for 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate is CN(C)CC(CS(=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
The InChIKey is PNMYKHADDJMKHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N2O4S/c1-10(2,3)16-9(13)11-8(6-12(4)5)7-17(14)15/h8H,6-7H2,1-5H3,(H,11,13)(H,14,15)/p-1.
What are the key properties of 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate?
3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate has a molecular weight of 265.35 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate is sourced from PubChem (CID 163794858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).