benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

C19H25NO5S — CID 22565047

IUPACbenzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
SMILESCC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyQWUQVUDPBXFOKF-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.95
Rot. Bonds5

About benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid

benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid (PubChem CID 22565047) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
PubChem CID22565047
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namebenzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
SMILESCC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyQWUQVUDPBXFOKF-UHFFFAOYSA-N
XLogP2.95
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
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 benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid (CID 22565047) is benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid is CC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
The InChIKey is QWUQVUDPBXFOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid?
benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid has a molecular weight of 379.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22565047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).