methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid

C13H19NO6S — CID 15952534

IUPACmethyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)CCC(=O)CN.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11NO3/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-6(9)3-2-5(8)4-7/h2-5H,1H3,(H,8,9,10);2-4,7H2,1H3
InChIKeyMZWYPEXTXIBFKJ-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.71
Rot. Bonds5

About methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid

methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid (PubChem CID 15952534) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
PubChem CID15952534
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
SMILESCOC(=O)CCC(=O)CN.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H11NO3/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-6(9)3-2-5(8)4-7/h2-5H,1H3,(H,8,9,10);2-4,7H2,1H3
InChIKeyMZWYPEXTXIBFKJ-UHFFFAOYSA-N
XLogP0.71
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 173313269
CID 6371597
CID 6371597
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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid?
The IUPAC name of methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid (CID 15952534) is methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid is COC(=O)CCC(=O)CN.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid?
The InChIKey is MZWYPEXTXIBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H11NO3/c1-6-2-4-7(5-3-6)11(8,9)10;1-10-6(9)3-2-5(8)4-7/h2-5H,1H3,(H,8,9,10);2-4,7H2,1H3.
What are the key properties of methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid?
methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid has a molecular weight of 317.36 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 15952534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).