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Pharmaceutical impurity

Tryptophan EP Impurity D

Tryptophan EP Impurity D is listed in the pharmaceutical impurity collection under CAS 4350-09-8. Its represented structure has formula C11H12N2O3 and a calculated molecular weight of 220.23 g/mol.

2D chemical structure

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

Chemical identity

Catalog name
Tryptophan EP Impurity D
Common name
Tryptophan EP Impurity D
Chemical name
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CAS
4350-09-8
SMILES
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
InChIKey
LDCYZAJDBXYCGN-VIFPVBQESA-N
Associated API
Tryptophan

Record ID: A6e02238ff738

Computed properties

C11H12N2O3 Molecular formula
220.228 g/molMolecular weight
220.0848 DaMonoisotopic exact mass
99.34 ŲTopological polar surface area
0.8279 Calculated LogP (Wildman–Crippen)
59.2787 cm³/molMolar refractivity (Wildman–Crippen)
3 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 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 weight220.22822.59
Calculated LogP (Wildman–Crippen)0.827922.95
Topological polar surface area99.3471.75
Hydrogen-bond acceptors333.13
Hydrogen-bond donors489.70
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H12N2O3dimensionless
Molecular weight220.228g/mol
Monoisotopic exact mass220.0848Da
Topological polar surface area99.34Ų
Calculated LogP (Wildman–Crippen)0.8279dimensionless
Molar refractivity (Wildman–Crippen)59.2787cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors4count
Rotatable bonds (strict)3count
Heavy atoms16count
Heteroatoms5count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1818fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area91.5069Ų
Valence electrons84count
Radical electrons0count
Bertz complexity533.0092index
Balaban J2.3748index

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 Tryptophan EP Impurity D

Qualification and safety assessment of Tryptophan EP Impurity D

Explore toxicological qualification of Tryptophan EP Impurity D and ICH M7 mutagenic impurity assessment of Tryptophan EP Impurity D for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tryptophan EP Impurity D and acceptable intake and limit justification for Tryptophan EP Impurity D. 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 Tryptophan EP Impurity D

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