Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate

C18H17F5NO5PCAS 1337529-56-2453.30 g/mol

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Aryl halideEster

Properties

Molecular formula
C18H17F5NO5P
Molar mass
453.30 g/mol
Exact mass
453.0765 Da
logP
4.88Crippen estimate
Polar surface area
73.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
8
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1337529-56-2
SMILES
C[C@@H](C(=O)OC(C)C)N[P@@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
InChIKey
MIILDBHEJQLACD-PAUNIHGJSA-N
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

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Names and synonyms

1 names
  • L-Alanine, N-[(R)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-methylethyl ester

Work with Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-8Diastereomer

Similar compounds

2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1911578-98-769 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-962 % similar Psi-79761190308-01-045 % similar N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 2-ethylbutyl ester1354823-36-144 % similar Sofosbuvir1190307-88-043 % similar Tenofovir alafenamide379270-37-839 % similar Sofosbuvir D61868135-06-138 % similar Pentafluorophenyl diphenylphosphinate138687-69-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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