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117027-46-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid

ChemBase ID: 39002
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
SMILES and InChIs

SMILES:
c1cccc(c1)C([C@H](C(=O)O)NC(=O)OC(C)(C)C)c1ccccc1
Canonical SMILES:
OC(=O)[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKey:
TYJDOLCFYZSNQC-QGZVFWFLSA-N

Cite this record

CBID:39002 http://www.chembase.cn/molecule-39002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3,3-diphenylpropanoic acid
Synonyms
3,3-Diphenyl-L-alanine, N-BOC protected
N-(tert-Butoxycarbonyl)-β-phenyl-D-phenylalanine
N-(tert-Butoxycarbonyl)-beta-phenyl-D-phenylalanine
N-Boc-beta-phenyl-D-phenylalanine
Boc-D-3,3-diphenylalanine
(R)-2-((tert-Butoxycarbonyl)amino)-3,3-diphenylpropanoic acid
N-(叔丁氧基羰基)-β-苯基-D-苯基丙氨酸
CAS Number
117027-46-0
138662-63-2
143060-31-5
MDL Number
MFCD00191186
MFCD00191187
PubChem SID
161002309
24872924
PubChem CID
7019136

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.075593  H Acceptors
H Donor LogD (pH = 5.5) 2.6314342 
LogD (pH = 7.4) 0.9543684  Log P 4.068489 
Molar Refractivity 94.5559 cm3 Polarizability 37.063004 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157 °C (dec.)(lit.) expand Show data source
157°C expand Show data source
Optical Rotation
[α]20/D -29.5°, c = 1 in ethanol expand Show data source
-30 (c=1 in ethanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
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
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
(C6H5)2CHCH[NHCO2C(CH3)3]CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 494712 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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