2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid

C11H22N2O6S2 — CID 101358586

IUPAC2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid
SMILESCC(C)(C(=O)NCCCNC(=O)C(C)(C)S(=O)O)S(=O)O
InChIInChI=1S/C11H22N2O6S2/c1-10(2,20(16)17)8(14)12-6-5-7-13-9(15)11(3,4)21(18)19/h5-7H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)
InChIKeyQGUJAFFDFARCFX-UHFFFAOYSA-N
MW342.44 g/mol
LogP-0.39
Rot. Bonds8

About 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid

2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid (PubChem CID 101358586) has the molecular formula C11H22N2O6S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid.

Molecular Properties

Compound Name2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid
PubChem CID101358586
Molecular FormulaC11H22N2O6S2
Molecular Weight342.44 g/mol
Exact Mass342.09
IUPAC Name2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid
SMILESCC(C)(C(=O)NCCCNC(=O)C(C)(C)S(=O)O)S(=O)O
InChIInChI=1S/C11H22N2O6S2/c1-10(2,20(16)17)8(14)12-6-5-7-13-9(15)11(3,4)21(18)19/h5-7H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)
InChIKeyQGUJAFFDFARCFX-UHFFFAOYSA-N
XLogP-0.39
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(3-hydroxypropyl)-2,2-dimethylpropanamide
CID 144592534
3-amino-3-hydroxyimino-2,2-dimethyl-N-(3-methylsulfinylpropyl)propanamide
CID 104866162
tert-butyl N-[3-(2-methylsulfinylethylamino)propyl]carbamate
CID 115747869
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
N-[3-(cyclopropylamino)propyl]-2,2-dimethylpropanamide
CID 43596452
N-(3-methoxypropyl)-2,2-dimethylpropanamide
CID 4152468
2,2-dichloro-N-pentylpropanamide
CID 12827689
4-hydroxy-N-(3-hydroxypropyl)-2,2-dimethylbutanamide
CID 176553127
N-(3-acetamidopropyl)acetamide
CID 5147555
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
tert-butyl N-(4-methylsulfinylbutyl)carbamate
CID 176958656
2,2-dimethyl-1-oxo-1-(sulfinoamino)propane
CID 57033719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid?
The IUPAC name of 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid (CID 101358586) is 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid.
What is the SMILES notation for 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid?
The canonical SMILES for 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid is CC(C)(C(=O)NCCCNC(=O)C(C)(C)S(=O)O)S(=O)O.
What is the InChIKey of 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid?
The InChIKey is QGUJAFFDFARCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S2/c1-10(2,20(16)17)8(14)12-6-5-7-13-9(15)11(3,4)21(18)19/h5-7H2,1-4H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19).
What are the key properties of 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid?
2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid has a molecular weight of 342.44 g/mol, XLogP of -0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(2-methyl-2-sulfinopropanoyl)amino]propylamino]-1-oxopropane-2-sulfinic acid is sourced from PubChem (CID 101358586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).