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CAS 1911578-98-7

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Also known as: 1911578-98-7, 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester, 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate, 1673560-19-4, Mfcd30803468

Molecular Formula

C₂₁H₂₃F₅NO₅P

Molecular Weight

495.4 g/mol

InChI Key

NQSOMRSHXPZDCC-HHSZUNSFSA-N

1 2D Structure

CAS 1911578-98-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C21H23F5NO5P/c1-4-13(5-2)11-30-21(28)12(3)27-33(29,31-14-9-7-6-8-10-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,33?/m0/s1

2.1.3 InChI Key

NQSOMRSHXPZDCC-HHSZUNSFSA-N

2.1.4 Canonical SMILES

CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.1.5 Isomeric SMILES

CCC(CC)COC(=O)[C@H](C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1911578-98-7

2. 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

3. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

4. 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

5. 1673560-19-4

6. Mfcd30803468

7. Schembl16554181

8. 2-ethylbutyl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

9. (s)-2-ethylbutyl 2-(((r)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

10. 1911578-99-8

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₅NO₅P
Molecular Weight	495.4 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	495.12340064 g/mol
Monoisotopic Mass	495.12340064 g/mol
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	651
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1