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649767-16-8 molecular structure
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4-methylbenzene-1-sulfonic acid benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate

ChemBase ID: 163643
Molecular Formular: C28H34N4O7S
Molecular Mass: 570.65716
Monoisotopic Mass: 570.21482045
SMILES and InChIs

SMILES:
NC(=N)NCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.c1cc(ccc1S(=O)(=O)O)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NC(=N)NCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C21H26N4O4.C7H8O3S/c22-20(23)24-13-7-12-18(19(26)28-14-16-8-3-1-4-9-16)25-21(27)29-15-17-10-5-2-6-11-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,8-11,18H,7,12-15H2,(H,25,27)(H4,22,23,24);2-5H,1H3,(H,8,9,10)/t18-;/m0./s1
InChIKey:
WVOKVKQFDWUGRX-FERBBOLQSA-N

Cite this record

CBID:163643 http://www.chembase.cn/molecule-163643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylbenzene-1-sulfonic acid benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate
IUPAC Traditional name
toluenesulfonic acid benzyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate
Synonyms
N2-[(Phenylmethoxy)carbonyl]-L-arginine Phenylmethyl Ester mono(4-Methylbenzenesulfonate)
Nα-Carbobenzyloxy-L-arginine Benzyl Ester p-Toluenesulfonate
CAS Number
649767-16-8
PubChem SID
162257778
PubChem CID
46780167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C176260 external link Add to cart
PubChem 46780167 external link
Data Source Data ID Price
TRC
C176260 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.45147  H Acceptors
H Donor LogD (pH = 5.5) 0.12860467 
LogD (pH = 7.4) 0.13150577  Log P 2.3950067 
Molar Refractivity 118.9848 cm3 Polarizability 42.16757 Å3
Polar Surface Area 126.53 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C176260 external link
Intermediate in the preparation of phosphorylated L-Arginine

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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