Home > Compound List > Compound details
501015-16-3 molecular structure
click picture or here to close

(3R)-3-(3-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 297957
Molecular Formular: C14H18BrNO4
Molecular Mass: 344.20102
Monoisotopic Mass: 343.04192006
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(c1)Br
Canonical SMILES:
OC(=O)C[C@H](c1cccc(c1)Br)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
UTYRIGRZLZNTLR-LLVKDONJSA-N

Cite this record

CBID:297957 http://www.chembase.cn/molecule-297957.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-(3-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(3R)-3-(3-bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
(R)-3-(Boc-amino)-3-(3-bromophenyl)propionic acid
BOC-(R)-3-AMINO-3-(3-BROMO-PHENYL)-PROPIONIC ACID
(R)-3-(Boc-氨基)-3-(3-溴苯基)丙酸
CAS Number
501015-16-3
MDL Number
MFCD03427962
PubChem SID
180683488
PubChem CID
2761727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6650069  H Acceptors
H Donor LogD (pH = 5.5) 1.3020186 
LogD (pH = 7.4) -0.18460727  Log P 3.1346273 
Molar Refractivity 77.4814 cm3 Polarizability 30.380848 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle