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239135-34-3(anhydrous) molecular structure
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(2S)-2-amino-5-[5-(2-methoxy-2-oxoethyl)-7-nitro-2,3-dihydro-1H-indol-1-yl]-5-oxopentanoic acid hydrate

ChemBase ID: 155112
Molecular Formular: C16H21N3O8
Molecular Mass: 383.35324
Monoisotopic Mass: 383.13286465
SMILES and InChIs

SMILES:
COC(=O)Cc1cc2c(c(c1)[N+](=O)[O-])N(CC2)C(=O)CC[C@@H](C(=O)O)N.O
Canonical SMILES:
COC(=O)Cc1cc2CCN(c2c(c1)[N+](=O)[O-])C(=O)CC[C@@H](C(=O)O)N.O
InChI:
InChI=1S/C16H19N3O7.H2O/c1-26-14(21)8-9-6-10-4-5-18(15(10)12(7-9)19(24)25)13(20)3-2-11(17)16(22)23;/h6-7,11H,2-5,8,17H2,1H3,(H,22,23);1H2/t11-;/m0./s1
InChIKey:
GHHRKLFCIPHBAQ-MERQFXBCSA-N

Cite this record

CBID:155112 http://www.chembase.cn/molecule-155112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-[5-(2-methoxy-2-oxoethyl)-7-nitro-2,3-dihydro-1H-indol-1-yl]-5-oxopentanoic acid hydrate
IUPAC Traditional name
(2S)-2-amino-5-[5-(2-methoxy-2-oxoethyl)-7-nitro-2,3-dihydroindol-1-yl]-5-oxopentanoic acid hydrate
Synonyms
(S)-Methyl 1-[5-(4-amino-4-carboxybutanoyl)]-7-nitroindoline-5-acetate hydrate
Caged Glutamate hydrate
Glutamate, Caged hydrate
CAS Number
239135-34-3(anhydrous)
MDL Number
MFCD11046003
PubChem SID
162249250
24895122
PubChem CID
71312082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G3291 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1979834  H Acceptors
H Donor LogD (pH = 5.5) -2.1325881 
LogD (pH = 7.4) -2.1375048  Log P -2.1325836 
Molar Refractivity 89.3919 cm3 Polarizability 34.075783 Å3
Polar Surface Area 155.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
Apperance
light yellow powder expand Show data source
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
-20°C expand Show data source
Empirical Formula (Hill Notation)
C16H19N3O7 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G3291 external link
Biochem/physiol Actions
Glutamate derivative that is resistant to hydrolysis and biologically inert prior to photolysis.
Legal Information
Sold under license from the Medical Research Council

REFERENCES

REFERENCES

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PATENTS

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