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(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
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ChemBase ID:
151002
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Molecular Formular:
C19H21NO5
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Molecular Mass:
343.37374
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Monoisotopic Mass:
343.14197278
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SMILES and InChIs
SMILES:
C[C@H]([C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(N[C@@H]([C@H](OCc1ccccc1)C)C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C19H21NO5/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m1/s1
InChIKey:
FVKJXAYBJIAXAU-PBHICJAKSA-N
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Cite this record
CBID:151002 http://www.chembase.cn/molecule-151002.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
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IUPAC Traditional name
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(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
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Synonyms
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(3R,2S)-3-Benzyloxy-2-benzyloxycarbonylaminobutyric acid
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N-Z-O-Benzyl-L-threonine
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(3R,2S)-3-苄氧基-2-苄氧基羰基氨基丁酸
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N-CBZ-O-苄基苏氨酸
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.820647
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.6389079
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LogD (pH = 7.4)
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0.06838526
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Log P
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3.3211641
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Molar Refractivity
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91.5036 cm3
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Polarizability
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35.92597 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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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent