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140430-56-4 molecular structure
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2-[2-({1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid

ChemBase ID: 131887
Molecular Formular: C25H31N3O8
Molecular Mass: 501.52894
Monoisotopic Mass: 501.21111497
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NCC(=O)O)NC(=O)C1CCCN1C(=O)Cc1cc(=O)oc2c1ccc(c2)OC
Canonical SMILES:
COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)O)CC(C)C
InChI:
InChI=1S/C25H31N3O8/c1-14(2)9-18(24(33)26-13-22(30)31)27-25(34)19-5-4-8-28(19)21(29)10-15-11-23(32)36-20-12-16(35-3)6-7-17(15)20/h6-7,11-12,14,18-19H,4-5,8-10,13H2,1-3H3,(H,26,33)(H,27,34)(H,30,31)
InChIKey:
IIEDBZTWPBXMRN-UHFFFAOYSA-N

Cite this record

CBID:131887 http://www.chembase.cn/molecule-131887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-({1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid
IUPAC Traditional name
[2-({1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid
Synonyms
MOCAc-Pro-Leu-Gly
7-Methoxycoumarin-4-acetyl-Pro-Leu-Gly
CAS Number
140430-56-4
MDL Number
MFCD00210686
PubChem SID
162226164
PubChem CID
4336829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M4293 external link Add to cart Please log in.
Data Source Data ID
PubChem 4336829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8153152  H Acceptors
H Donor LogD (pH = 5.5) -1.289542 
LogD (pH = 7.4) -2.8574262  Log P 0.39786434 
Molar Refractivity 127.3212 cm3 Polarizability 49.394325 Å3
Polar Surface Area 151.34 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M4293 external link
Application
Fluorescent peptide for use as a reference.
Other Notes
The product of the action of matrix metalloproteinases on the internally quenched substrate M6412.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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