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83960-27-4 molecular structure
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2-[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid

ChemBase ID: 132718
Molecular Formular: C28H32N6O9S
Molecular Mass: 628.65348
Monoisotopic Mass: 628.19514763
SMILES and InChIs

SMILES:
CC(C(=O)NCC(=O)NC(Cc1ccc(cc1)[N+](=O)[O-])C(=O)NCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
Canonical SMILES:
O=C(NC(C(=O)NCC(=O)O)Cc1ccc(cc1)[N+](=O)[O-])CNC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
InChI:
InChI=1S/C28H32N6O9S/c1-17(32-44(42,43)24-9-5-6-20-21(24)7-4-8-23(20)33(2)3)27(38)29-15-25(35)31-22(28(39)30-16-26(36)37)14-18-10-12-19(13-11-18)34(40)41/h4-13,17,22,32H,14-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,36,37)
InChIKey:
MIHGGGACSSHXPY-UHFFFAOYSA-N

Cite this record

CBID:132718 http://www.chembase.cn/molecule-132718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid
IUPAC Traditional name
[2-(2-{2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanamido}acetamido)-3-(4-nitrophenyl)propanamido]acetic acid
Synonyms
N-Dansyl-D-Ala-Gly-p-nitro-Phe-Gly
CAS Number
83960-27-4
MDL Number
MFCD00133590
PubChem SID
162226995
24893643
PubChem CID
4411030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2155 external link Add to cart Please log in.
Data Source Data ID
PubChem 4411030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4016147  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.2865024 
LogD (pH = 7.4) -2.592111  Log P -0.5627923 
Molar Refractivity 159.418 cm3 Polarizability 62.07253 Å3
Polar Surface Area 219.83 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product 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
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D2155 external link
Substrates
Selective fluorogenic substrate for enkephalinase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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