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310480-85-4 molecular structure
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tert-butyl 2-amino-3-(4-bromobenzenesulfonamido)propanoate

ChemBase ID: 810752
Molecular Formular: C13H19BrN2O4S
Molecular Mass: 379.26996
Monoisotopic Mass: 378.0248901
SMILES and InChIs

SMILES:
c1(ccc(cc1)Br)S(=O)(=O)NCC(N)C(=O)OC(C)(C)C
Canonical SMILES:
NC(C(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C13H19BrN2O4S/c1-13(2,3)20-12(17)11(15)8-16-21(18,19)10-6-4-9(14)5-7-10/h4-7,11,16H,8,15H2,1-3H3
InChIKey:
LBUBYIMGOCZVJQ-UHFFFAOYSA-N

Cite this record

CBID:810752 http://www.chembase.cn/molecule-810752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-amino-3-(4-bromobenzenesulfonamido)propanoate
IUPAC Traditional name
tert-butyl 2-amino-3-(4-bromobenzenesulfonamido)propanoate
Synonyms
N-(2-BOC-AMINOETHYL)-4-BROMOBENZENESULFONAMIDE
CAS Number
310480-85-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29647 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29647 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.616722  H Acceptors
H Donor LogD (pH = 5.5) 0.76000524 
LogD (pH = 7.4) 1.6251705  Log P 1.6645148 
Molar Refractivity 83.0898 cm3 Polarizability 33.70188 Å3
Polar Surface Area 98.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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