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102783-47-1 molecular structure
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(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine

ChemBase ID: 132353
Molecular Formular: C39H46N4O7S2
Molecular Mass: 746.93514
Monoisotopic Mass: 746.28079183
SMILES and InChIs

SMILES:
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)O.C1CCC(CC1)N
Canonical SMILES:
OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C.NC1CCCCC1
InChI:
InChI=1S/C33H33N3O7S2.C6H13N/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4;7-6-4-2-1-3-5-6/h5-20,28,34H,21H2,1-4H3,(H,37,38);6H,1-5,7H2/t28-;/m0./s1
InChIKey:
MVXVRKZUVTWXRD-JCOPYZAKSA-N

Cite this record

CBID:132353 http://www.chembase.cn/molecule-132353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine
IUPAC Traditional name
(2S)-3-(4-{[5-(dimethylamino)naphthalen-1-ylsulfonyl]oxy}phenyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexylamine
Synonyms
N,O-Didansyl-L-tyrosine cyclohexylammonium salt
CAS Number
102783-47-1
MDL Number
MFCD00058031
PubChem SID
162226630
PubChem CID
71308549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2375 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8892236  H Acceptors
H Donor LogD (pH = 5.5) 3.4286563 
LogD (pH = 7.4) 2.4512432  Log P 3.7182055 
Molar Refractivity 174.9501 cm3 Polarizability 70.27425 Å3
Polar Surface Area 133.32 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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