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Pharmaceutical impurity

Penilloic Acids of Ampicillin

Penilloic Acids of Ampicillin is listed in the pharmaceutical impurity collection. Its represented structure has formula C15H21N3O3S and a calculated molecular weight of 323.42 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Penilloic Acids of Ampicillin
Common name
Penilloic Acids of Ampicillin
Chemical name
(4S)-2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CAS
Not available
SMILES
CC1(C)SC(CNC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)O
InChI
InChI=1S/C15H21N3O3S/c1-15(2)12(14(20)21)18-10(22-15)8-17-13(19)11(16)9-6-4-3-5-7-9/h3-7,10-12,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10?,11-,12+/m1/s1
InChIKey
PIIGZYMBHCDKIJ-SAIIYOCFSA-N
Associated API
Ampicillin Sodium

Record ID: A1ce5bf0c6fba

Computed properties

C15H21N3O3S Molecular formula
323.418 g/molMolecular weight
323.1304 DaMonoisotopic exact mass
104.45 ŲTopological polar surface area
0.6969 Calculated LogP (Wildman–Crippen)
86.3976 cm³/molMolar refractivity (Wildman–Crippen)
5 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

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

Element composition

C H N O S 0 5 10 15 20 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 weight323.41851.08
Calculated LogP (Wildman–Crippen)0.696921.03
Topological polar surface area104.4574.55
Hydrogen-bond acceptors565.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H21N3O3Sdimensionless
Molecular weight323.418g/mol
Monoisotopic exact mass323.1304Da
Topological polar surface area104.45Ų
Calculated LogP (Wildman–Crippen)0.6969dimensionless
Molar refractivity (Wildman–Crippen)86.3976cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors4count
Rotatable bonds (strict)5count
Heavy atoms22count
Heteroatoms7count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area133.3901Ų
Valence electrons120count
Radical electrons0count
Bertz complexity550.2235index
Balaban J1.8856index

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 Penilloic Acids of Ampicillin

Qualification and safety assessment of Penilloic Acids of Ampicillin

Explore toxicological qualification of Penilloic Acids of Ampicillin and ICH M7 mutagenic impurity assessment of Penilloic Acids of Ampicillin for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Penilloic Acids of Ampicillin and acceptable intake and limit justification for Penilloic Acids of Ampicillin. 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 Penilloic Acids of Ampicillin

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