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102783-70-0 molecular structure
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2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexanamine

ChemBase ID: 131384
Molecular Formular: C24H37N3O4S
Molecular Mass: 463.63328
Monoisotopic Mass: 463.25047768
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.CC(CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
InChI:
InChI=1S/C18H24N2O4S.C6H13N/c1-12(2)11-15(18(21)22)19-25(23,24)17-10-6-7-13-14(17)8-5-9-16(13)20(3)4;7-6-4-2-1-3-5-6/h5-10,12,15,19H,11H2,1-4H3,(H,21,22);6H,1-5,7H2
InChIKey:
KMKWMTLYBLHMGU-UHFFFAOYSA-N

Cite this record

CBID:131384 http://www.chembase.cn/molecule-131384.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexanamine
IUPAC Traditional name
2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-methylpentanoic acid; cyclohexylamine
Synonyms
Dansyl-DL-leucine cyclohexylammonium salt
CAS Number
102783-70-0
PubChem SID
162225662
PubChem CID
71308435

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308435 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4685264  H Acceptors
H Donor LogD (pH = 5.5) 1.1832805 
LogD (pH = 7.4) -0.16704965  Log P 1.8927537 
Molar Refractivity 98.2435 cm3 Polarizability 39.48792 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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