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ethyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
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ChemBase ID:
162632
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Molecular Formular:
C16H23NO5
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Molecular Mass:
309.35752
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Monoisotopic Mass:
309.15762284
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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
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Cite this record
CBID:162632 http://www.chembase.cn/molecule-162632.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
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IUPAC Traditional name
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ethyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate
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Synonyms
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(αR,βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-α-hydroxy-benzenepropanoic Acid Ethyl Ester
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N-(t-Boc)-3-phenyl Isoserine Ethyl Ester
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.000698
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.153418
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LogD (pH = 7.4)
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2.1534073
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Log P
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2.1534183
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Molar Refractivity
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80.7145 cm3
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Polarizability
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32.061546 Å3
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Polar Surface Area
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84.86 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent