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143527-75-7 molecular structure
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ethyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate

ChemBase ID: 162632
Molecular Formular: C16H23NO5
Molecular Mass: 309.35752
Monoisotopic Mass: 309.15762284
SMILES and InChIs

SMILES:
c1ccccc1[C@@H]([C@H](C(=O)OCC)O)NC(=O)OC(C)(C)C
Canonical SMILES:
CCOC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O
InChI:
InChI=1S/C16H23NO5/c1-5-21-14(19)13(18)12(11-9-7-6-8-10-11)17-15(20)22-16(2,3)4/h6-10,12-13,18H,5H2,1-4H3,(H,17,20)/t12-,13+/m0/s1
InChIKey:
XOGCYMFNVKHELE-QWHCGFSZSA-N

Cite this record

CBID:162632 http://www.chembase.cn/molecule-162632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
IUPAC Traditional name
ethyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate
Synonyms
(αR,βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-hydroxy-benzenepropanoic Acid Ethyl Ester
N-(t-Boc)-3-phenyl Isoserine Ethyl Ester
CAS Number
143527-75-7
PubChem SID
162256767
PubChem CID
10924911

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B661825 external link Add to cart
PubChem 10924911 external link
Data Source Data ID Price
TRC
B661825 external link Add to cart Please log in.
Data Source Data ID
PubChem 10924911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.000698  H Acceptors
H Donor LogD (pH = 5.5) 2.153418 
LogD (pH = 7.4) 2.1534073  Log P 2.1534183 
Molar Refractivity 80.7145 cm3 Polarizability 32.061546 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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