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136271-81-3 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid

ChemBase ID: 39381
Molecular Formular: C19H30N4O6S
Molecular Mass: 442.5297
Monoisotopic Mass: 442.1886057
SMILES and InChIs

SMILES:
C(=N)(NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
OC(=O)C[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)NS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(20)21-11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H,22,26)(H,24,25)(H3,20,21,23)/t14-/m0/s1
InChIKey:
RYHLUZMBVLFVPG-AWEZNQCLSA-N

Cite this record

CBID:39381 http://www.chembase.cn/molecule-39381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-6-[3-(4-methylbenzenesulfonyl)carbamimidamido]hexanoic acid
Synonyms
Boc-Nw-tosyl-L-beta-homoarginine
Nβ-Boc-Nω-tosyl-L-β-homoarginine
Boc-β-Homoarg(Tos)-OH
Nβ-Boc-Nω-对甲苯磺酰基-L-β-高精氨酸
CAS Number
136271-81-3
MDL Number
MFCD03427576
PubChem SID
161002688
24845541
PubChem CID
2761509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.193823  H Acceptors
H Donor LogD (pH = 5.5) 0.6600562 
LogD (pH = 7.4) -0.716053  Log P 0.752065 
Molar Refractivity 121.6554 cm3 Polarizability 43.865265 Å3
Polar Surface Area 157.68 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C19H30N4O6S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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