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4-methylbenzene-1-sulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
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ChemBase ID:
109296
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Molecular Formular:
C26H29NO7S
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Molecular Mass:
499.57596
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Monoisotopic Mass:
499.16647327
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SMILES and InChIs
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Canonical SMILES:
O=C(CC[C@@H](C(=O)OCc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
InChI:
InChI=1S/C19H21NO4.C7H8O3S/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,17H,11-14,20H2;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
InChIKey:
HVZUAIVKRYGQRM-LMOVPXPDSA-N
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Cite this record
CBID:109296 http://www.chembase.cn/molecule-109296.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-methylbenzene-1-sulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
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IUPAC Traditional name
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toluenesulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
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p-toluenesulfonic acid 1,5-dibenzyl (2S)-2-aminopentanedioate
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Synonyms
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(S)-Dibenzyl 2-aminopentanedioate 4-methylbenzenesulfonate
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L-GLUTAMIC ACID DIBENZYL ESTER-P-TOSYLATE
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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
H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.9508507
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LogD (pH = 7.4)
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2.5171392
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Log P
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2.8088722
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Molar Refractivity
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90.0511 cm3
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Polarizability
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35.859703 Å3
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Polar Surface Area
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78.62 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent