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(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexanamine
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ChemBase ID:
102097
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Molecular Formular:
C21H31N3O5S
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Molecular Mass:
437.55294
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Monoisotopic Mass:
437.19844211
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SMILES and InChIs
SMILES:
CN(C)c1c2cccc(c2ccc1)S(=O)(=O)N[C@@H](CO)C(=O)O.NC1CCCCC1
Canonical SMILES:
NC1CCCCC1.OC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C15H18N2O5S.C6H13N/c1-17(2)13-7-3-6-11-10(13)5-4-8-14(11)23(21,22)16-12(9-18)15(19)20;7-6-4-2-1-3-5-6/h3-8,12,16,18H,9H2,1-2H3,(H,19,20);6H,1-5,7H2/t12-;/m0./s1
InChIKey:
NEVMXASXEDTEQO-YDALLXLXSA-N
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Cite this record
CBID:102097 http://www.chembase.cn/molecule-102097.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexanamine
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IUPAC Traditional name
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(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexylamine
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Synonyms
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N-Dansyl-L-serine cyclohexylammonium salt
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DANSYL-L-SERINE
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CAS Number
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EC 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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3.172081
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.3889967
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LogD (pH = 7.4)
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-2.5388038
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Log P
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-0.6349385
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Molar Refractivity
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86.1136 cm3
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Polarizability
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34.613354 Å3
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Polar Surface Area
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106.94 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
MSDS Link
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German water hazard class
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3
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Show
data source
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Storage Temperature
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-20°C
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Show
data source
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent