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70375-22-3 molecular structure
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benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamate hydrochloride

ChemBase ID: 132356
Molecular Formular: C24H28ClN5O5
Molecular Mass: 501.96262
Monoisotopic Mass: 501.1778967
SMILES and InChIs

SMILES:
Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1.Cl
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1.Cl
InChI:
InChI=1S/C24H27N5O5.ClH/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16;/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27);1H/t19-;/m0./s1
InChIKey:
JYWCRDUTYUBXOL-FYZYNONXSA-N

Cite this record

CBID:132356 http://www.chembase.cn/molecule-132356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]carbamate hydrochloride
IUPAC Traditional name
benzyl N-[(1S)-4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]carbamate hydrochloride
Synonyms
Carbobenzoxy-L-arginine-7-amino-4-methylcoumarin hydrochloride
Z-L-Arginine-4-methyl-7-coumarinylamide hydrochloride
Z-Arg-MCA
Z-L-Arg 7-amido-4-methylcoumarin hydrochloride
Z-L-精氨酸-7-胺基-4-甲基香豆素 盐酸盐
CAS Number
70375-22-3
EC Number
274-586-3
MDL Number
MFCD00039019
Beilstein Number
4637954
PubChem SID
162226633
24893011
PubChem CID
16219161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.856979  H Acceptors
H Donor LogD (pH = 5.5) -0.19794886 
LogD (pH = 7.4) -0.19479755  Log P 1.8969314 
Molar Refractivity 137.653 cm3 Polarizability 47.99764 Å3
Polar Surface Area 155.63 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Fluorescence
λex 290 nm; λem 390 nm (buffer pH 7.1) expand Show data source
λex 290 nm; λem 437 nm ((Reaction product)) 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
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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