Basic information
- CAS
13673-53-5- Standard SMILES
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl- InChIKey
PPNLLOVLDBYAFE-BTDLBPIBSA-N- Molecular formula
- C20H18Cl5NO4
- Average molar mass
- 513.6 g/mol
- Monoisotopic mass
- 510.96784646
Names & identifiers
- Preferred name
- Perchlorophenyl N-(benzyloxycarbonyl)-L-isoleucinate
- IUPAC
- (2,3,4,5,6-pentachlorophenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
- English name
- perchlorophenyl N-(benzyloxycarbonyl)-L-isoleucinate
- Molecular formula
- C20H18Cl5NO4
- Molecular weight
- 513.63
Names & synonyms
13673-53-5EINECS 237-156-6Perchlorophenyl N-(benzyloxycarbonyl)-L-isoleucinateDTXSID60159907RefChem:860180DTXCID7082398237-156-6PPNLLOVLDBYAFE-BTDLBPIBSA-N(2,3,4,5,6-pentachlorophenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoatepentachlorophenyl n-[(benzyloxy)carbonyl]-l-isoleucinateLinaclotide Impurity 32NS00024434
Show more names
N-[(phenylmethoxy)carbonyl]-L-isoleucine, pentachlorophenyl esterL-Isoleucine, N-[(phenylmethoxy)carbonyl]-, pentachlorophenyl ester (9CI)
perchlorophenyl ((benzyloxy)carbonyl)-L-isoleucinateN-benzyloxycarbonyl-isoleucine pentachloro-phenyl ester
Database identifiers
- CAS
13673-53-5- PubChem CID
- 114665
- DTXSID
DTXSID60159907
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 561
Physicochemical properties
- Boiling point
- 613.6 · 613.6±55.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- pka
- 10.7 · 10.70±0.46(Predicted)
Safety & regulation
Hazard information
Regulatory InformationSubstance: Perchlorophenyl N-(benzyloxycarbonyl)-L-isoleucinate
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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