N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 2-ethylbutyl ester

C₂₁H₂₇N₂O₇PCAS 1354823-36-1450.43 g/mol

Open in Covalent MOL file

Ester Nitro

Properties

Molecular formula: C₂₁H₂₇N₂O₇P
Molar mass: 450.43 g/mol
Exact mass: 450.1556 Da
logP: 5.12Crippen estimate
Polar surface area: 117.0 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 12

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1354823-36-1

SMILES

CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

InChIKey

CSURKLFFMMBEFL-UHFFFAOYSA-N

InChI

InChI=1S/C21H27N2O7P/c1-4-17(5-2)15-28-21(24)16(3)22-31(27,29-19-9-7-6-8-10-19)30-20-13-11-18(12-14-20)23(25)26/h6-14,16-17H,4-5,15H2,1-3H3,(H,22,27)

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Names and synonyms

1 names

2-Ethylbutyl (2S)-2-(((4-nitrophenoxy)-phenoxyphosphoryl)amino)propanoate

Work with N-[(S)-(4-Nitrophenoxy)phenoxyphosphinyl]-L-alanine 2-ethylbutyl 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

2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1911578-98-767 % similar N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-844 % similar Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-244 % similar Remdesivir1809249-37-342 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-940 % similar Pentaborane(9)19624-22-740 % similar Ethyl p-nitrophenyl benzenethiophosphonate2104-64-540 % similar Boc-D-phe-ONp16159-70-939 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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