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239463-85-5 molecular structure
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(2R,3R)-2,3-dihydroxybutanedioic acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydro-1H-indol-1-yl}propyl benzoate

ChemBase ID: 289901
Molecular Formular: C26H31N3O8
Molecular Mass: 513.53964
Monoisotopic Mass: 513.21111497
SMILES and InChIs

SMILES:
O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(OCCCN1CCc2c1c(C#N)cc(C[C@H](N)C)c2)c1ccccc1
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.N#Cc1cc(C[C@H](N)C)cc2c1N(CCCOC(=O)c1ccccc1)CC2
InChI:
InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
InChIKey:
KYUCVOVGODORNE-NUFNRNBZSA-N

Cite this record

CBID:289901 http://www.chembase.cn/molecule-289901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2,3-dihydroxybutanedioic acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydro-1H-indol-1-yl}propyl benzoate
IUPAC Traditional name
L(+)-tartaric acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl}propyl benzoate
Synonyms
(R)-3-(5-(2-Aminopropyl)-7-cyanoindolin-1-yl)propyl benzoate (2R,3R)-2,3-dihydroxysuccinate
CAS Number
239463-85-5
MDL Number
MFCD16038449
PubChem SID
180675432
PubChem CID
45108224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD226873 Please log in.
Data Source Data ID
PubChem 45108224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6529756  LogD (pH = 7.4) 1.165861 
Log P 3.6734366  Molar Refractivity 108.1447 cm3
Polarizability 40.84617 Å3 Polar Surface Area 79.35 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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