CAS 870281-84-8

1 2D Structure

CAS 870281-84-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate

2.1.2 InChI

InChI=1S/C22H24FN3O6/c1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31/h6-13,16H,5H2,1-4H3,(H,24,29)/t16-/m0/s1

2.1.3 InChI Key

MVGXHIWNOAUFLP-INIZCTEOSA-N

2.1.4 Canonical SMILES

CCC(C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 870281-84-8

2. (s)-([1-(2-fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic Acid Tert-butyl Ester

3. Tert-butyl N-[(2s)-1-(n-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate

4. Amy022

5. Schembl10163616

6. Zinc203064757

7. ((1s)-1-(2-fluoro-6-nitrobenzoyl)phenylaminocarbonylpropyl)carbamic Acid Tert-butyl Ester

8. (s)-tert-butyl 1-(2-fluoro-6-nitro-n-phenylbenzamido)-1-oxobutan-2-ylcarbamate

9. (s)-tert-butyl(1-(2-fluoro-6-nitro-n-phenylbenzamido)-1-oxobutan-2-yl)carbamate

10. Tert-butyl N-[(2s)-1-[1-(2-fluoro-6-nitrophenyl)-n-phenylformamido]-1-oxobutan-2-yl]carbamate

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₄FN₃O₆
Molecular Weight	445.4 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	445.16491366 g/mol
Monoisotopic Mass	445.16491366 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	699
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	1

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CAS 870281-84-8

Chemistry

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