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(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine
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ChemBase ID:
132353
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Molecular Formular:
C39H46N4O7S2
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Molecular Mass:
746.93514
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Monoisotopic Mass:
746.28079183
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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
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Cite this record
CBID:132353 http://www.chembase.cn/molecule-132353.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine
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IUPAC Traditional name
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(2S)-3-(4-{[5-(dimethylamino)naphthalen-1-ylsulfonyl]oxy}phenyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexylamine
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Synonyms
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N,O-Didansyl-L-tyrosine cyclohexylammonium salt
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.8892236
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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3.4286563
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LogD (pH = 7.4)
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2.4512432
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Log P
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3.7182055
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Molar Refractivity
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174.9501 cm3
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Polarizability
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70.27425 Å3
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Polar Surface Area
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133.32 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent