propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid

C17H39NO6S — CID 158271977

IUPACpropan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)N.CC(C)OC(=O)C(C)(C)C.CC(C)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O2.C6H14O4S.C3H9N/c1-6(2)10-7(9)8(3,4)5;1-6(2)10-4-3-5-11(7,8)9;1-3(2)4/h6H,1-5H3;6H,3-5H2,1-2H3,(H,7,8,9);3H,4H2,1-2H3
InChIKeyGJDLNZPGBRKSDQ-UHFFFAOYSA-N
MW385.57 g/mol
LogP3.03
Rot. Bonds6

About propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid

propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid (PubChem CID 158271977) has the molecular formula C17H39NO6S and a molecular weight of 385.57 g/mol. Its IUPAC name is propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Namepropan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid
PubChem CID158271977
Molecular FormulaC17H39NO6S
Molecular Weight385.57 g/mol
Exact Mass385.25
IUPAC Namepropan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid
SMILESCC(C)N.CC(C)OC(=O)C(C)(C)C.CC(C)OCCCS(=O)(=O)O
InChIInChI=1S/C8H16O2.C6H14O4S.C3H9N/c1-6(2)10-7(9)8(3,4)5;1-6(2)10-4-3-5-11(7,8)9;1-3(2)4/h6H,1-5H3;6H,3-5H2,1-2H3,(H,7,8,9);3H,4H2,1-2H3
InChIKeyGJDLNZPGBRKSDQ-UHFFFAOYSA-N
XLogP3.03
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
CID 175590348
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
(2-methyl-6-propan-2-yloxyhexan-2-yl) 2,2-dimethylpropanoate
CID 166750043
3-hydroxy-2-(3-sulfopropoxy)propanoic acid
CID 57028128
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
CID 118906556
methyl 2,2-dimethyl-5-propan-2-yloxypentanoate
CID 59323556
(2R)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)butanamide
CID 106011533
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602

Frequently Asked Questions

What is the IUPAC name of propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid?
The IUPAC name of propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid (CID 158271977) is propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid.
What is the SMILES notation for propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid?
The canonical SMILES for propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid is CC(C)N.CC(C)OC(=O)C(C)(C)C.CC(C)OCCCS(=O)(=O)O.
What is the InChIKey of propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid?
The InChIKey is GJDLNZPGBRKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H14O4S.C3H9N/c1-6(2)10-7(9)8(3,4)5;1-6(2)10-4-3-5-11(7,8)9;1-3(2)4/h6H,1-5H3;6H,3-5H2,1-2H3,(H,7,8,9);3H,4H2,1-2H3.
What are the key properties of propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid?
propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid has a molecular weight of 385.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 158271977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).