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53332-29-9 molecular structure
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(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanedioic acid; bis(cyclohexanamine)

ChemBase ID: 132786
Molecular Formular: C28H44N4O6S
Molecular Mass: 564.73716
Monoisotopic Mass: 564.29815615
SMILES and InChIs

SMILES:
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O.C1CCC(CC1)N.C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.NC1CCCCC1.OC(=O)C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI:
InChI=1S/C16H18N2O6S.2C6H13N/c1-18(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)17-12(16(21)22)9-15(19)20;2*7-6-4-2-1-3-5-6/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22);2*6H,1-5,7H2/t12-;;/m0../s1
InChIKey:
LANKQSXUDGQIRJ-LTCKWSDVSA-N

Cite this record

CBID:132786 http://www.chembase.cn/molecule-132786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanedioic acid; bis(cyclohexanamine)
IUPAC Traditional name
(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanedioic acid; bis(cyclohexylamine)
Synonyms
Dansyl-L-aspartic acid bis(cyclohexylammonium) salt
CAS Number
53332-29-9
EC Number
258-480-4
PubChem SID
162227063
PubChem CID
6452805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D0500 external link Add to cart Please log in.
Data Source Data ID
PubChem 6452805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1278117  H Acceptors
H Donor LogD (pH = 5.5) -1.65019 
LogD (pH = 7.4) -4.5296016  Log P -0.3017183 
Molar Refractivity 90.6053 cm3 Polarizability 36.38444 Å3
Polar Surface Area 124.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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