2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate

C₂₁H₂₃F₅NO₅PCAS 1911578-98-7495.38 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₂₁H₂₃F₅NO₅P
Molar mass: 495.38 g/mol
Exact mass: 495.1234 Da
logP: 5.91Crippen estimate
Polar surface area: 73.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 11
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

1911578-98-7

SMILES

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

InChIKey

NQSOMRSHXPZDCC-ZIROQRTJSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Ethylbutyl ((S)-(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

Similar compounds

N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-869 % similar Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-269 % similar N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 2-ethylbutyl ester1354823-36-167 % similar Remdesivir1809249-37-343 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-942 % similar Fmoc-D-ala-opfp125043-04-138 % similar Psi-79761190308-01-036 % similar Sofosbuvir D61868135-06-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook