1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid;2-phenylacetic acid

2.1.2 InChI

InChI=1S/C13H16N2O4.C8H8O2/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;9-8(10)6-7-4-2-1-3-5-7/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);1-5H,6H2,(H,9,10)

2.1.3 InChI Key

RUKFOASKJPYUMU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O.C1=CC=C(C=C1)CC(=O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Antineoplaston As 2-1

2. Antineoplaston As2-1

3. Antineoplaston As21

4. As2-1 Antineoplaston

5. Nsc 620261

6. Nsc-620261

2.2.2 Depositor-Supplied Synonyms

1. Schembl6567966

2. Chembl1973611

3. Nsc-620261

4. Nci60_005983

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₄N₂O₆
Molecular Weight	400.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	400.16343649 g/mol
Monoisotopic Mass	400.16343649 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	452
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Antineoplaston As21

Antineoplaston As21

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