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261380-28-3 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-cyanophenyl)propanoic acid

ChemBase ID: 38937
Molecular Formular: C15H18N2O4
Molecular Mass: 290.31442
Monoisotopic Mass: 290.12665707
SMILES and InChIs

SMILES:
c1cc(c(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)C#N
Canonical SMILES:
N#Cc1ccccc1C[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-6-4-5-7-11(10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKey:
AJHPGXZOIAYYDW-GFCCVEGCSA-N

Cite this record

CBID:38937 http://www.chembase.cn/molecule-38937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-cyanophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(2-cyanophenyl)propanoic acid
Synonyms
Boc-2-cyano-D-phenylalanine
Boc-D-Phe(2-CN)-OH
Boc-2-cyano-D-phenylalanine
Boc-D-2-氰基苯丙氨酸
CAS Number
261380-28-3
MDL Number
MFCD01862940
PubChem SID
161002244
24848975
PubChem CID
7010029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7010029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2819555  H Acceptors
H Donor LogD (pH = 5.5) -0.61984426 
LogD (pH = 7.4) -1.0926057  Log P 2.4258087 
Molar Refractivity 75.7109 cm3 Polarizability 29.348646 Å3
Polar Surface Area 99.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H18N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14983 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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