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(2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-2-carboxylic acid
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ChemBase ID:
151352
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Molecular Formular:
C25H28N2O6
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Molecular Mass:
452.49962
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Monoisotopic Mass:
452.19473663
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SMILES and InChIs
SMILES:
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-15(12-21(27)22(28)29)26-23(30)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m1/s1
InChIKey:
UPXRTVAIJMUAQR-VFNWGFHPSA-N
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Cite this record
CBID:151352 http://www.chembase.cn/molecule-151352.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4R)-1-(tert-butoxycarbonyl)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyrrolidine-2-carboxylic acid
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Synonyms
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(2S,4R)-N-(tert-Butoxycarbonyl)-4-N-(9-fluorenylmethoxycarbonyl)aminopyrrolidine-2-carboxylic acid
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N-Boc-trans-4-N-Fmoc-amino-L-proline
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(2S,4R)-4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
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(2S,4R)-N-(叔丁氧羰基)-4-N-(9-芴甲氧羰基)氨基吡咯烷-2-羧酸
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N-Boc-反式-4-N-Fmoc-氨基-L-脯氨酸
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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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3.640127
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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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1.6988677
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LogD (pH = 7.4)
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0.2268885
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Log P
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3.5555007
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Molar Refractivity
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120.1146 cm3
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Polarizability
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48.07006 Å3
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Polar Surface Area
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105.17 Å2
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Rotatable Bonds
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7
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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