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

C20H27NO5S — CID 14074459

IUPACbenzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid
SMILESCCC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyXAWVXTVKSVYPNE-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.34
Rot. Bonds6

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

benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid (PubChem CID 14074459) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid
PubChem CID14074459
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Namebenzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid
SMILESCCC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyXAWVXTVKSVYPNE-UHFFFAOYSA-N
XLogP3.34
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.34
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-methylpentanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid (CID 14074459) is benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid is CCC(C)C(N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid?
The InChIKey is XAWVXTVKSVYPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid?
benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid has a molecular weight of 393.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 14074459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).