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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Di-l-glutamic acid, monocalcium salt, tetrahydrate, l-, 69704-19-4, L-glutamic acid, calcium salt (2:1), tetrahydrate, Calcium diglutamate tetrahydrate, Ipw75840kb, Ccris 4215

Molecular Formula

C₅H₁₅CaNO₈

Molecular Weight

257.25 g/mol

InChI Key

IQKVLESJVVDHHA-NBINMXDDSA-L

1 2D Structure

Calium L-Glutamate Monohydrate Tetrahydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(2S)-2-aminopentanedioate;tetrahydrate

2.1.2 InChI

InChI=1S/C5H9NO4.Ca.4H2O/c6-3(5(9)10)1-2-4(7)8;;;;;/h3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;+2;;;;/p-2/t3-;;;;;/m0...../s1

2.1.3 InChI Key

IQKVLESJVVDHHA-NBINMXDDSA-L

2.1.4 Canonical SMILES

C(CC(=O)[O-])C(C(=O)[O-])N.O.O.O.O.[Ca+2]

2.1.5 Isomeric SMILES

C(CC(=O)[O-])[C@@H](C(=O)[O-])N.O.O.O.O.[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Di-l-glutamic Acid, Monocalcium Salt, Tetrahydrate, L-

2. 69704-19-4

3. L-glutamic Acid, Calcium Salt (2:1), Tetrahydrate

4. Calcium Diglutamate Tetrahydrate

5. Ipw75840kb

6. Ccris 4215

7. Unii-ipw75840kb

8. L-glutamic Acid, Monocalcium Salt, Tetrahydrate

9. Dtxsid20219995

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₅CaNO₈
Molecular Weight	257.25 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	257.0423573 g/mol
Monoisotopic Mass	257.0423573 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	6