(2S)-Isopropyl 2-(((perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

Chemistry

Chemistry

(2S)-Isopropyl 2-(((perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

Also known as: 1256490-52-4, 1334513-02-8, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 1-methylethyl ester, Propan-2-yl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate, (s)-isopropyl 2-(((r)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate, Propan-2-yl (2s)-2-{[pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

Molecular Formula

C₁₈H₁₇F₅NO₅P

Molecular Weight

453.3 g/mol

InChI Key

MIILDBHEJQLACD-KPORQTCDSA-N

1 2D Structure

(2S)-Isopropyl 2-(((perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30?/m0/s1

2.1.3 InChI Key

MIILDBHEJQLACD-KPORQTCDSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C[C@@H](C(=O)OC(C)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. 1256490-52-4

2. 1334513-02-8

3. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 1-methylethyl Ester

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

5. (s)-isopropyl 2-(((r)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

6. Propan-2-yl (2s)-2-{[pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

7. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethyl Ester

8. 1337529-56-2

9. Isopropyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxy-phosphoryl]amino]propanoate

10. Isopropyl (2s)-2-[[(s)-(perfluorophenoxy)(phenoxy)phosphoryl]amino]propionate

11. Schembl2512431

12. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

13. Bcp08768

14. Akos025289595

15. Cs-w023252

16. L-alanine, N-[(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-methylethyl Ester

17. Phenoxy-phosphinyl]-1-methylethyl Ester

18. Ac-27659

19. As-10235

20. W19451

21. A890065

22. L-alanien,n-[(s)-(2,3,4,5,6-pentafluorophenoxy)-

23. Isopropyl ((perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

24. Isopropyl((r)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

25. [[(1s)-1-methyl-2-oxo-2-isopropoxyethyl]amino]phosphonic Acid Phenylpentafluorophenyl Ester

26. (2s)-isopropyl 2-((perfluorophenoxy)(phenoxy)phosphorylamino)propanoate; Sofosbuvir Intermediate

2.3 Create Date

2011-01-03

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇F₅NO₅P
Molecular Weight	453.3 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	453.07645045 g/mol
Monoisotopic Mass	453.07645045 g/mol
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
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

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