CAS 59642-21-6

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Also known as: 59642-21-6, 3-[(4-nitrobenzoyl)amino]propanoic acid, 3-(4-nitrobenzamido)propanoic acid, Mfcd00009794, 3-[(4-nitrophenyl)formamido]propanoic acid, B-alanine, n-(4-nitrobenzoyl)-

Molecular Formula

C₁₀H₁₀N₂O₅

Molecular Weight

238.20 g/mol

InChI Key

PDTLZWITKYGYDN-UHFFFAOYSA-N

1 2D Structure

CAS 59642-21-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-nitrobenzoyl)amino]propanoic acid

2.1.2 InChI

InChI=1S/C10H10N2O5/c13-9(14)5-6-11-10(15)7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,15)(H,13,14)

2.1.3 InChI Key

PDTLZWITKYGYDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)NCCC(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59642-21-6

2. 3-[(4-nitrobenzoyl)amino]propanoic Acid

3. 3-(4-nitrobenzamido)propanoic Acid

4. Mfcd00009794

5. 3-[(4-nitrophenyl)formamido]propanoic Acid

6. B-alanine, N-(4-nitrobenzoyl)-

7. 4-nitrobenzoyl-beta-alanine

8. Schembl503535

9. Chembl1650246

10. Dtxsid70343673

11. Zinc120070

12. Str04964

13. 3-(4-nitrobenzamido)propionic Acid

14. Stl170032

15. Akos000120570

16. Akos032953791

17. Ac-9162

18. N-[(4-nitrophenyl)carbonyl]-beta-alanine

19. Db-053432

20. Cs-0207269

21. Ft-0640617

22. N0942

23. A18957

24. D95435

25. Sr-01000065957

26. Sr-01000065957-1

27. Z85914349

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀N₂O₅
Molecular Weight	238.20 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	238.05897142 g/mol
Monoisotopic Mass	238.05897142 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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