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71730-93-3 molecular structure
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tert-butyl N-[(1S)-2-(benzyloxy)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamate hydrochloride

ChemBase ID: 155894
Molecular Formular: C29H41ClN8O8
Molecular Mass: 665.13764
Monoisotopic Mass: 664.27358799
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-].Cl
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)COCc1ccccc1.Cl
InChI:
InChI=1S/C29H40N8O8.ClH/c1-29(2,3)45-28(41)36-23(18-44-17-19-8-5-4-6-9-19)25(39)33-16-24(38)35-22(10-7-15-32-27(30)31)26(40)34-20-11-13-21(14-12-20)37(42)43;/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,41)(H4,30,31,32);1H/t22-,23-;/m0./s1
InChIKey:
XMFNAELPEJFGOV-SJEIDVEUSA-N

Cite this record

CBID:155894 http://www.chembase.cn/molecule-155894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-2-(benzyloxy)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamate hydrochloride
IUPAC Traditional name
tert-butyl N-[(1S)-2-(benzyloxy)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]ethyl]carbamate hydrochloride
Synonyms
Boc-O-benzyl-L-seryl-glycyl-L-arginine-4-nitroanilide hydrochloride
Boc-Ser(Bzl)-Gly-Arg-NH-Np.HCl
CAS Number
71730-93-3
MDL Number
MFCD03490517
PubChem SID
24887014
162250032
PubChem CID
16218521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
76556 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218521 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.458349  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.3590565 
LogD (pH = 7.4) -1.3525997  Log P 0.543087 
Molar Refractivity 175.4065 cm3 Polarizability 62.451733 Å3
Polar Surface Area 242.58 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C29H40N8O8 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 76556 external link
Application
Chromogenic substrate for LAL test for the determination of endotoxins
Other Notes
Chromogenic substrate for the assay of bacterial endotoxins using Limulus hemocyte lysate1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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