N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester

C₁₈H₁₇F₅NO₅PCAS 1334513-02-8453.30 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₈H₁₇F₅NO₅P
Molar mass: 453.30 g/mol
Exact mass: 453.0765 Da
logP: 4.88Crippen estimate
Polar surface area: 73.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 8
Stereocentres: S, Sin SMILES atom order

Identifiers

CAS number

1334513-02-8

SMILES

CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F

InChIKey

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

Names and synonyms

3 names

L-Alanine, N-[(S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-, 1-methylethyl ester
(S)-2-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphorylamino]propionic acid isopropyl ester
Isopropyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate

Work with N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester

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

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

Same formula

Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-2

Elsewhere

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