Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

L-Alanyl-L-Glutamin

L-Alanyl-L-Glutamin is listed in the pharmaceutical impurity collection under CAS 39537-23-0. Its represented structure has formula C8H15N3O4 and a calculated molecular weight of 217.22 g/mol.

2D chemical structure

N H 2 O N H N H 2 O O O H ( S ) ( S )

Chemical identity

Catalog name
L-Alanyl-L-Glutamin
Common name
L-Alanyl-L-Glutamin
Chemical name
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
CAS
39537-23-0
SMILES
C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChI
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
InChIKey
HJCMDXDYPOUFDY-WHFBIAKZSA-N

Record ID: A1008151a4620

Computed properties

C8H15N3O4 Molecular formula
217.225 g/molMolecular weight
217.1063 DaMonoisotopic exact mass
135.51 ŲTopological polar surface area
-1.8315 Calculated LogP (Wildman–Crippen)
51.6443 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight217.22521.67
Calculated LogP (Wildman–Crippen)-1.83154.53
Topological polar surface area135.5186.15
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H15N3O4dimensionless
Molecular weight217.225g/mol
Monoisotopic exact mass217.1063Da
Topological polar surface area135.51Ų
Calculated LogP (Wildman–Crippen)-1.8315dimensionless
Molar refractivity (Wildman–Crippen)51.6443cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)6count
Heavy atoms15count
Heteroatoms7count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area86.8023Ų
Valence electrons86count
Radical electrons0count
Bertz complexity264.6124index
Balaban J4.223index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for L-Alanyl-L-Glutamin

Qualification and safety assessment of L-Alanyl-L-Glutamin

Explore toxicological qualification of L-Alanyl-L-Glutamin and ICH M7 mutagenic impurity assessment of L-Alanyl-L-Glutamin for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for L-Alanyl-L-Glutamin and acceptable intake and limit justification for L-Alanyl-L-Glutamin. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for L-Alanyl-L-Glutamin

Explore Altox services and software through the Altox Pharma-Hub.