propan-2-yl 4-aminobutanoate;sulfuric acid

C7H17NO6S — CID 161483834

IUPACpropan-2-yl 4-aminobutanoate;sulfuric acid
SMILESCC(C)OC(=O)CCCN.O=S(=O)(O)O
InChIInChI=1S/C7H15NO2.H2O4S/c1-6(2)10-7(9)4-3-5-8;1-5(2,3)4/h6H,3-5,8H2,1-2H3;(H2,1,2,3,4)
InChIKeyWESIHYFBDPSLKL-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.02
Rot. Bonds4

About propan-2-yl 4-aminobutanoate;sulfuric acid

propan-2-yl 4-aminobutanoate;sulfuric acid (PubChem CID 161483834) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is propan-2-yl 4-aminobutanoate;sulfuric acid.

Molecular Properties

Compound Namepropan-2-yl 4-aminobutanoate;sulfuric acid
PubChem CID161483834
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Namepropan-2-yl 4-aminobutanoate;sulfuric acid
SMILESCC(C)OC(=O)CCCN.O=S(=O)(O)O
InChIInChI=1S/C7H15NO2.H2O4S/c1-6(2)10-7(9)4-3-5-8;1-5(2,3)4/h6H,3-5,8H2,1-2H3;(H2,1,2,3,4)
InChIKeyWESIHYFBDPSLKL-UHFFFAOYSA-N
XLogP0.02
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-aminobutanoate;sulfuric acid?
The IUPAC name of propan-2-yl 4-aminobutanoate;sulfuric acid (CID 161483834) is propan-2-yl 4-aminobutanoate;sulfuric acid.
What is the SMILES notation for propan-2-yl 4-aminobutanoate;sulfuric acid?
The canonical SMILES for propan-2-yl 4-aminobutanoate;sulfuric acid is CC(C)OC(=O)CCCN.O=S(=O)(O)O.
What is the InChIKey of propan-2-yl 4-aminobutanoate;sulfuric acid?
The InChIKey is WESIHYFBDPSLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.H2O4S/c1-6(2)10-7(9)4-3-5-8;1-5(2,3)4/h6H,3-5,8H2,1-2H3;(H2,1,2,3,4).
What are the key properties of propan-2-yl 4-aminobutanoate;sulfuric acid?
propan-2-yl 4-aminobutanoate;sulfuric acid has a molecular weight of 243.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-aminobutanoate;sulfuric acid is sourced from PubChem (CID 161483834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).