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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

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Chemistry

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Also known as:

Molecular Formula

C₂₁H₃₃AlN₆O₁₂

Molecular Weight

588.5 g/mol

InChI Key

KPVRRVPOMMDUOB-UHFFFAOYSA-K

1 2D Structure

Aceglutamide Aluminium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

aluminum;2-acetamido-5-amino-5-oxopentanoate

2.1.2 InChI

InChI=1S/3C7H12N2O4.Al/c3*1-4(10)9-5(7(12)13)2-3-6(8)11;/h3*5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13);/q;;;+3/p-3

2.1.3 InChI Key

KPVRRVPOMMDUOB-UHFFFAOYSA-K

2.1.4 Canonical SMILES

CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].CC(=O)NC(CCC(=O)N)C(=O)[O-].[Al+3]

2.2 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₃AlN₆O₁₂
Molecular Weight	588.5 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	588.1971839 g/mol
Monoisotopic Mass	588.1971839 g/mol
Topological Polar Surface Area	337 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	221
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4