Basic information
- CAS
109572-69-2- Standard SMILES
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(C[C@H](N)C(=O)O)cc1)C(=O)NCC(=O)O)C(=O)O- InChIKey
NZMYKNZXHXPNTF-IHRRRGAJSA-N- Molecular formula
- C19H26N4O8S
- Average molar mass
- 470.5 g/mol
- Monoisotopic mass
- 470.14713479
Overview
melphalan metabolite; structure given in first source
Names & identifiers
- Preferred name
- 4-(Glutathionyl)phenylalanine
- IUPAC
- (2S)-2-amino-5-[[(2R)-3-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- English name
- 4-(glutathionyl)phenylalanine
- Molecular formula
- C19H26N4O8S
- Molecular weight
- 470.5
Names & synonyms
4-(Glutathionyl)phenylalanine4-Gsh-phe109572-69-2RefChem:97460N-(S-(4-(2-Amino-2-carboxyethyl)phenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycineDTXSID20911245(2S)-2-amino-5-[[(2R)-3-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acidGlycine, N-(S-(4-(2-amino-2-carboxyethyl)phenyl)-N-L-gamma-glutamyl-L-cysteinyl)-4-({(2R)-2-{[(4S)-4-Amino-4-carboxy-1-hydroxybutylidene]amino}-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-L-phenylalanine4-({2-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)phenylalanineGlycine, N-[S-[4-(2-amino-2-carboxyethyl)phenyl]-N-L-γ-glutamyl-L-cysteinyl]- (9CI)
Database identifiers
- CAS
109572-69-2- PubChem CID
- 176129
- DTXSID
DTXSID20911245
Properties
Computed structural properties
- XLogP
- -5.9
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 684
Physicochemical properties
- Boiling point
- 903.6 · 903.6±65.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 2.2 · 2.20±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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