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1350734-63-2 molecular structure
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(3R)-4-(3-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid

ChemBase ID: 293102
Molecular Formular: C15H20BrNO4
Molecular Mass: 358.2276
Monoisotopic Mass: 357.05757013
SMILES and InChIs

SMILES:
O=C(O)C[C@H](NC(=O)OC(C)(C)C)Cc1cccc(Br)c1
Canonical SMILES:
OC(=O)C[C@@H](Cc1cccc(c1)Br)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey:
MDEDSOKOECEQFP-GFCCVEGCSA-N

Cite this record

CBID:293102 http://www.chembase.cn/molecule-293102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4-(3-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(3R)-4-(3-bromophenyl)-3-[(tert-butoxycarbonyl)amino]butanoic acid
Synonyms
(R)-4-(3-Bromophenyl)-3-((tert-butoxycarbonyl)amino)butanoic acid
CAS Number
1350734-63-2
PubChem SID
180678633
PubChem CID
71463920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD244657 Please log in.
Data Source Data ID
PubChem 71463920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7821198  H Acceptors
H Donor LogD (pH = 5.5) 1.7038218 
LogD (pH = 7.4) 0.15278584  Log P 3.4232886 
Molar Refractivity 82.2364 cm3 Polarizability 32.19788 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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