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88467-44-1 molecular structure
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3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid

ChemBase ID: 103536
Molecular Formular: C25H30N4O8
Molecular Mass: 514.5277
Monoisotopic Mass: 514.20636394
SMILES and InChIs

SMILES:
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2
Canonical SMILES:
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)C)CCC(=O)O
InChI:
InChI=1S/C25H30N4O8/c1-13-11-22(33)37-19-12-16(6-7-17(13)19)28-23(34)14(2)27-24(35)18-5-4-10-29(18)25(36)15(3)26-20(30)8-9-21(31)32/h6-7,11-12,14-15,18H,4-5,8-10H2,1-3H3,(H,26,30)(H,27,35)(H,28,34)(H,31,32)/t14-,15-,18-/m0/s1
InChIKey:
DGZBPMOSFAFFND-MPGHIAIKSA-N

Cite this record

CBID:103536 http://www.chembase.cn/molecule-103536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid
IUPAC Traditional name
3-{[(2S)-1-[(2S)-2-{[(1S)-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}propanoic acid
Synonyms
N-SUCCINYL-L-ALANYL-L-PROLYL-L-ALANINE-4-METHYLCOUMARYL-7-AMIDE
CAS Number
88467-44-1
PubChem SID
162103010
PubChem CID
41300168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152082 external link Add to cart Please log in.
Data Source Data ID
PubChem 41300168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.063712  H Acceptors
H Donor LogD (pH = 5.5) -1.6399819 
LogD (pH = 7.4) -3.3129687  Log P -0.19156408 
Molar Refractivity 131.1682 cm3 Polarizability 49.95061 Å3
Polar Surface Area 171.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152082 external link
Specific fluorogenic substrate for Elastase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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