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68262-71-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid

ChemBase ID: 134041
Molecular Formular: C20H32N4O6S
Molecular Mass: 456.55628
Monoisotopic Mass: 456.20425576
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
Canonical SMILES:
N=C(NS(=O)(=O)c1c(C)cc(cc1C)C)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C20H32N4O6S/c1-12-10-13(2)16(14(3)11-12)31(28,29)24-18(21)22-9-7-8-15(17(25)26)23-19(27)30-20(4,5)6/h10-11,15H,7-9H2,1-6H3,(H,23,27)(H,25,26)(H3,21,22,24)/t15-/m0/s1
InChIKey:
QXWQVNSGMVITAR-HNNXBMFYSA-N

Cite this record

CBID:134041 http://www.chembase.cn/molecule-134041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-5-[3-(2,4,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid
Synonyms
α-Boc-Arg(Nω-Mesitylenesulfonyl)-OH cyclohexylammonium salt
CAS Number
68262-71-5
MDL Number
MFCD00057790
PubChem SID
24891973
162228318
PubChem CID
13855553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B7144 external link Add to cart Please log in.
Data Source Data ID
PubChem 13855553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.418107  H Acceptors
H Donor LogD (pH = 5.5) 1.2976581 
LogD (pH = 7.4) -0.04894031  Log P 1.4622597 
Molar Refractivity 127.1135 cm3 Polarizability 45.549664 Å3
Polar Surface Area 157.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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