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53332-28-8 molecular structure
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(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexanamine

ChemBase ID: 102097
Molecular Formular: C21H31N3O5S
Molecular Mass: 437.55294
Monoisotopic Mass: 437.19844211
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

Cite this record

CBID:102097 http://www.chembase.cn/molecule-102097.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]-3-hydroxypropanoic acid; cyclohexanamine
IUPAC Traditional name
(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxypropanoic acid; cyclohexylamine
Synonyms
N-Dansyl-L-serine cyclohexylammonium salt
DANSYL-L-SERINE
CAS Number
53332-28-8
EC Number
258-479-9
MDL Number
MFCD00038929
PubChem SID
162088504
24893587
PubChem CID
6452803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6452803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.172081  H Acceptors
H Donor LogD (pH = 5.5) -1.3889967 
LogD (pH = 7.4) -2.5388038  Log P -0.6349385 
Molar Refractivity 86.1136 cm3 Polarizability 34.613354 Å3
Polar Surface Area 106.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02100131 external link
Cyclohexylammonium Salt

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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